Details of the Drug

General Information of Drug (ID: DMQXEHJ)

Drug Name
CSNLSTCVLGKLSQELc[DKLHO]YPRTNTGSGTP-amide
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) 3430.9
Logarithm of the Partition Coefficient (xlogp) -18
Rotatable Bond Count (rotbonds) 100
Hydrogen Bond Donor Count (hbonddonor) 52
Hydrogen Bond Acceptor Count (hbondacc) 55
Chemical Identifiers
Formula
C145H241N45O47S2
IUPAC Name
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(3S,6S,9S,12S,19S)-9-(4-aminobutyl)-19-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[(1-aminoimidazol-4-yl)methyl]-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacyclononadec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC5=CN(C=N5)N)CC(C)C)CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N)O
InChI
InChI=1S/C145H241N45O47S2/c1-66(2)45-86(176-140(233)111(71(11)12)184-137(230)100(64-239)182-142(235)114(74(15)197)187-136(229)99(62-194)181-129(222)90(49-70(9)10)172-131(224)92(52-104(150)201)174-135(228)97(60-192)179-117(210)79(148)63-238)118(211)158-55-107(204)162-80(25-17-19-39-146)120(213)169-89(48-69(7)8)128(221)180-98(61-193)134(227)167-84(35-37-103(149)200)123(216)166-85(36-38-110(207)208)124(217)171-88(47-68(5)6)127(220)175-94-54-106(203)156-41-21-27-82(165-130(223)91(51-77-58-188(155)65-161-77)173-126(219)87(46-67(3)4)170-121(214)81(164-132(94)225)26-18-20-40-147)122(215)178-95(50-76-31-33-78(199)34-32-76)143(236)190-44-24-30-102(190)138(231)168-83(28-22-42-157-145(153)154)125(218)186-113(73(14)196)141(234)177-93(53-105(151)202)133(226)185-112(72(13)195)139(232)160-56-108(205)163-96(59-191)119(212)159-57-109(206)183-115(75(16)198)144(237)189-43-23-29-101(189)116(152)209/h31-34,58,65-75,79-102,111-115,191-199,238-239H,17-30,35-57,59-64,146-148,155H2,1-16H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,209)(H,156,203)(H,158,211)(H,159,212)(H,160,232)(H,162,204)(H,163,205)(H,164,225)(H,165,223)(H,166,216)(H,167,227)(H,168,231)(H,169,213)(H,170,214)(H,171,217)(H,172,224)(H,173,219)(H,174,228)(H,175,220)(H,176,233)(H,177,234)(H,178,215)(H,179,210)(H,180,221)(H,181,222)(H,182,235)(H,183,206)(H,184,230)(H,185,226)(H,186,218)(H,187,229)(H,207,208)(H4,153,154,157)/t72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,111+,112+,113+,114+,115+/m1/s1
InChIKey
YQLRYCAIJODBIC-AIKTXAPFSA-N
Cross-matching ID
PubChem CID
73346940
TTD ID
D05AIM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcitonin receptor (CALCR) TTLWS2O CALCR_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 receptor (CALCR) DTT CALCR 7.52E-03 0.17 2.26
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Side-chain lactam-bridge conformational constraints differentiate the activities of salmon and human calcitonins and reveal a new design concept fo... J Med Chem. 2002 Feb 28;45(5):1108-21.