Details of the Drug

General Information of Drug (ID: DM3BUP6)

Drug Name
Ac-WVTHQLAGLLSQSGGVVRKNFVPTDVGPFAF-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 3369.8
Logarithm of the Partition Coefficient (xlogp) -6.4
Rotatable Bond Count (rotbonds) 103
Hydrogen Bond Donor Count (hbonddonor) 43
Hydrogen Bond Acceptor Count (hbondacc) 44
Chemical Identifiers
Formula
C157H238N42O41
IUPAC Name
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)C)O
InChI
InChI=1S/C157H238N42O41/c1-77(2)58-102(176-119(209)72-169-131(215)85(17)173-138(222)103(59-78(3)4)182-136(220)99(50-52-115(159)205)178-142(226)108(65-94-69-165-76-172-94)187-155(239)129(88(20)203)197-153(237)126(83(13)14)193-145(229)107(175-89(21)204)64-93-68-167-96-45-32-31-44-95(93)96)140(224)183-104(60-79(5)6)141(225)190-112(75-201)147(231)179-100(51-53-116(160)206)137(221)189-111(74-200)133(217)170-70-118(208)168-71-120(210)191-124(81(9)10)152(236)194-125(82(11)12)151(235)180-98(47-35-55-166-157(163)164)134(218)177-97(46-33-34-54-158)135(219)185-109(66-117(161)207)143(227)184-106(63-92-42-29-24-30-43-92)144(228)195-127(84(15)16)156(240)199-57-37-49-114(199)149(233)196-128(87(19)202)154(238)188-110(67-122(212)213)146(230)192-123(80(7)8)150(234)171-73-121(211)198-56-36-48-113(198)148(232)186-105(62-91-40-27-23-28-41-91)139(223)174-86(18)132(216)181-101(130(162)214)61-90-38-25-22-26-39-90/h22-32,38-45,68-69,76-88,97-114,123-129,167,200-203H,33-37,46-67,70-75,158H2,1-21H3,(H2,159,205)(H2,160,206)(H2,161,207)(H2,162,214)(H,165,172)(H,168,208)(H,169,215)(H,170,217)(H,171,234)(H,173,222)(H,174,223)(H,175,204)(H,176,209)(H,177,218)(H,178,226)(H,179,231)(H,180,235)(H,181,216)(H,182,220)(H,183,224)(H,184,227)(H,185,219)(H,186,232)(H,187,239)(H,188,238)(H,189,221)(H,190,225)(H,191,210)(H,192,230)(H,193,229)(H,194,236)(H,195,228)(H,196,233)(H,197,237)(H,212,213)(H4,163,164,166)/t85-,86-,87+,88+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-,127-,128-,129-/m0/s1
InChIKey
NNTUVPALHRZTKJ-BHNOSDEFSA-N
Cross-matching ID
PubChem CID
91935705
TTD ID
D06JYM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcitonin gene-related peptide 1 (CALCA) TTVSFJW CALCA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Calcitonin gene-related peptide 1 (CALCA) DTT CALCA 1.80E-07 -0.32 -0.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor. J Med Chem. 2008 Dec 25;51(24):7889-97.