Drug Information

Drug General Information
Drug ID
D0S6IW
Former ID
DNC006895
Drug Name
QEDIIRNIARHLAQVGDSMDR
Indication Discovery agent Investigative [528469]
Structure
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2D MOL

3D MOL
Formula
C100H169N35O34S
Canonical SMILES
CCC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC=N1<br />)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)<br />C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)N<br />C(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)N)NC(<br />=O)C(CCCN=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(C<br />C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)N
InChI
1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
InChIKey
LBBXBBBHAYODPZ-GVIMSCNFSA-N
PubChem Compound ID
44417350
Target and Pathway
Target(s) Induced myeloid leukemia cell differentiation protein Mcl-1 Target Info Inhibitor [528469]
Apoptosis regulator Bcl-2 Target Info Inhibitor [528469]
mRNA of Bcl-x Target Info Inhibitor [528469]
KEGG Pathway PI3K-Akt signaling pathway
MicroRNAs in cancerhsa04064:NF-kappa B signaling pathway
HIF-1 signaling pathway
Sphingolipid signaling pathway
Protein processing in endoplasmic reticulum
Apoptosis
Adrenergic signaling in cardiomyocytes
Focal adhesion
Neurotrophin signaling pathway
Cholinergic synapse
Amyotrophic lateral sclerosis (ALS)
Toxoplasmosis
Tuberculosis
Hepatitis B
Epstein-Barr virus infection
Pathways in cancer
MicroRNAs in cancer
Colorectal cancer
Prostate cancer
Small cell lung cancerhsa04014:Ras signaling pathway
NF-kappa B signaling pathway
Jak-STAT signaling pathway
HTLV-I infection
Transcriptional misregulation in cancer
Pancreatic cancer
Chronic myeloid leukemia
Small cell lung cancer
NetPath Pathway TCR Signaling PathwayNetPath_17:IL5 Signaling Pathway
TCR Signaling Pathway
IL2 Signaling Pathway
IL3 Signaling Pathway
Leptin Signaling Pathway
RANKL Signaling Pathway
TSLP Signaling PathwayNetPath_14:IL2 Signaling Pathway
TGF_beta_Receptor Signaling Pathway
Notch Signaling Pathway
PANTHER Pathway Apoptosis signaling pathway
CCKR signaling map STP00006:Apoptosis signaling pathway
Oxidative stress response
CCKR signaling map ST
Pathway Interaction Database E2F transcription factor network
Direct p53 effectors
IL6-mediated signaling events
HIF-1-alpha transcription factor networknfat_3pathway:Role of Calcineurin-dependent NFAT signaling in lymphocytes
IL2-mediated signaling events
IL2 signaling events mediated by PI3K
Ceramide signaling pathway
RXR and RAR heterodimerization with other nuclear receptor
ATF-2 transcription factor network
C-MYB transcription factor network
HIV-1 Nef: Negative effector of Fas and TNF-alpha
Caspase Cascade in Apoptosis
Signaling events mediated by Stem cell factor receptor (c-Kit)
EPO signaling pathway
IL2 signaling events mediated by STAT5
Validated targets of C-MYC transcriptional repressionil2_pi3kpathway:IL2 signaling events mediated by PI3K
IL3-mediated signaling events
Reactome Activation of BAD and translocation to mitochondria
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasomeR-HSA-111453:BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome
WikiPathways Apoptosis
miR-targeted genes in muscle cell - TarBase
miR-targeted genes in lymphocytes - TarBase
miR-targeted genes in leukocytes - TarBase
Apoptosis Modulation and SignalingWP710:DNA Damage Response (only ATM dependent)
Senescence and Autophagy in Cancer
IL-2 Signaling Pathway
FAS pathway and Stress induction of HSP regulation
Focal Adhesion
Kit receptor signaling pathway
IL-3 Signaling Pathway
Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways
Nanoparticle triggered autophagic cell death
Amyotrophic lateral sclerosis (ALS)
Integrated Pancreatic Cancer Pathway
Corticotropin-releasing hormone
Interleukin-11 Signaling Pathway
Prostate Cancer
Integrated Breast Cancer Pathway
Integrated Cancer pathway
Intrinsic Pathway for Apoptosis
Apoptosis Modulation and Signaling
TP53 Network
Influenza A virus infection
IL-5 Signaling PathwayWP364:IL-6 signaling pathway
TNF alpha Signaling Pathway
IL-7 Signaling Pathway
Leptin signaling pathway
References
Ref 528469J Med Chem. 2006 Oct 19;49(21):6139-42.Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins.
Ref 528469J Med Chem. 2006 Oct 19;49(21):6139-42.Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins.

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