Drug Information

Drug General Information
Drug ID
D05LMD
Former ID
DNC009572
Drug Name
VTHRLAGLLSRSGGVVKNNFVPTNVGSKAF-NH2
Indication Discovery agent Investigative [529839]
Structure
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2D MOL

3D MOL
Formula
C139H230N44O38
Canonical SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(<br />=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O<br />)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=C<br />C=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC<br />(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)<br />C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CNC(=O)C(C)<br />NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CN=CN4)NC<br />(=O)C(C(C)O)NC(=O)C(C(C)C)N
InChI
1S/C139H230N44O38/c1-66(2)48-86(161-102(193)60-155-113(197)74(17)159-120(204)87(49-67(3)4)168-118(202)83(40-31-45-152-138(147)148)163-123(207)90(53-80-57-151-65-158-80)173-136(220)111(77(20)188)182-131(215)105(145)69(7)8)121(205)169-88(50-68(5)6)122(206)176-96(64-186)129(213)165-84(41-32-46-153-139(149)150)119(203)175-94(62-184)115(199)156-58-101(192)154-59-104(195)177-107(71(11)12)134(218)179-108(72(13)14)133(217)166-82(39-28-30-44-141)117(201)171-91(54-98(142)189)125(209)172-92(55-99(143)190)124(208)170-89(52-79-36-25-22-26-37-79)126(210)180-109(73(15)16)137(221)183-47-33-42-97(183)130(214)181-110(76(19)187)135(219)174-93(56-100(144)191)127(211)178-106(70(9)10)132(216)157-61-103(194)162-95(63-185)128(212)164-81(38-27-29-43-140)116(200)160-75(18)114(198)167-85(112(146)196)51-78-34-23-21-24-35-78/h21-26,34-37,57,65-77,81-97,105-111,184-188H,27-33,38-56,58-64,140-141,145H2,1-20H3,(H2,142,189)(H2,143,190)(H2,144,191)(H2,146,196)(H,151,158)(H,154,192)(H,155,197)(H,156,199)(H,157,216)(H,159,204)(H,160,200)(H,161,193)(H,162,194)(H,163,207)(H,164,212)(H,165,213)(H,166,217)(H,167,198)(H,168,202)(H,169,205)(H,170,208)(H,171,201)(H,172,209)(H,173,220)(H,174,219)(H,175,203)(H,176,206)(H,177,195)(H,178,211)(H,179,218)(H,180,210)(H,181,214)(H,182,215)(H4,147,148,152)(H4,149,150,153)/t74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-,108-,109-,110-,111-/m0/s1
InChIKey
NDACAFBDTQIYCQ-YVQXRMNASA-N
PubChem Compound ID
16134896
Target and Pathway
Target(s) Calcitonin gene-related peptide 1 Target Info Inhibitor [529839]
Reactome G alpha (s) signalling events
Calcitonin-like ligand receptors
WikiPathways Myometrial Relaxation and Contraction Pathways
Endothelin Pathways
GPCR ligand binding
GPCR downstream signaling
References
Ref 529839J Med Chem. 2008 Dec 25;51(24):7889-97.Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor.
Ref 529839J Med Chem. 2008 Dec 25;51(24):7889-97.Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor.

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