Details of the Drug

General Information of Drug (ID: DMQ3SAY)

Drug Name
CGNLSTCBLGTYTQDF[DKFHO]YPQTAIGVGAP-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) 3431.9
Logarithm of the Partition Coefficient (xlogp) -16.8
Rotatable Bond Count (rotbonds) 113
Hydrogen Bond Donor Count (hbonddonor) 52
Hydrogen Bond Acceptor Count (hbondacc) 54
Chemical Identifiers
Formula
C146H244N44O47S2
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-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)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)N3CCC[C@@H]3C(=O)N)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)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
InChI
InChI=1S/C146H244N44O47S2/c1-18-19-27-82(123(215)179-96(51-77-33-35-79(199)36-34-77)144(236)190-45-26-32-103(190)139(231)169-84(30-24-43-158-146(155)156)126(218)187-114(74(15)196)142(234)178-95(55-107(153)203)134(226)186-113(73(14)195)140(232)161-58-109(205)164-97(60-191)120(212)160-59-110(206)184-116(76(17)198)145(237)189-44-25-31-102(189)117(154)209)165-131(223)92(52-78-56-157-66-162-78)174-127(219)88(47-68(4)5)171-122(214)83(29-21-23-42-148)166-132(224)93(53-105(151)201)175-128(220)89(48-69(6)7)172-125(217)86(38-40-111(207)208)167-124(216)85(37-39-104(150)200)168-135(227)99(62-193)181-129(221)90(49-70(8)9)170-121(213)81(28-20-22-41-147)163-108(204)57-159-119(211)87(46-67(2)3)177-141(233)112(72(12)13)185-138(230)101(65-239)183-143(235)115(75(16)197)188-137(229)100(63-194)182-130(222)91(50-71(10)11)173-133(225)94(54-106(152)202)176-136(228)98(61-192)180-118(210)80(149)64-238/h33-36,56,66-76,80-103,112-116,191-199,238-239H,18-32,37-55,57-65,147-149H2,1-17H3,(H2,150,200)(H2,151,201)(H2,152,202)(H2,153,203)(H2,154,209)(H,157,162)(H,159,211)(H,160,212)(H,161,232)(H,163,204)(H,164,205)(H,165,223)(H,166,224)(H,167,216)(H,168,227)(H,169,231)(H,170,213)(H,171,214)(H,172,217)(H,173,225)(H,174,219)(H,175,220)(H,176,228)(H,177,233)(H,178,234)(H,179,215)(H,180,210)(H,181,221)(H,182,222)(H,183,235)(H,184,206)(H,185,230)(H,186,226)(H,187,218)(H,188,229)(H,207,208)(H4,155,156,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
InChIKey
YNPHTODKUNFPBE-PQRPONEFSA-N
Cross-matching ID
PubChem CID
73352989
TTD ID
D0A8VZ

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.