Details of the Drug

General Information of Drug (ID: DMV7TE4)

Drug Name
CGNLSTCMLGTYTQDFNPFHTFPQTAIGVGAP-amide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 3345.8
Logarithm of the Partition Coefficient (xlogp) -10.7
Rotatable Bond Count (rotbonds) 100
Hydrogen Bond Donor Count (hbonddonor) 44
Hydrogen Bond Acceptor Count (hbondacc) 50
Chemical Identifiers
Formula
C149H222N38O44S3
IUPAC Name
(3S)-3-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-4-amino-1-[2-[2-[[2-[[(2S,3R)-1-[[(2S)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(CC4=CNC=N4)C(=O)NC(CC5=CC=CC=C5)C(=O)C6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)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)CNC(=O)[C@H](CS)N
InChI
InChI=1S/C149H222N38O44S3/c1-17-74(8)117(141(223)160-66-113(201)179-116(73(6)7)140(222)159-63-111(199)162-76(10)147(229)186-49-28-37-105(186)124(155)206)181-125(207)75(9)163-142(224)120(79(13)191)182-130(212)90(44-46-108(152)196)167-139(221)106-38-29-50-187(106)148(230)100(57-84-34-25-20-26-35-84)176-143(225)118(77(11)189)165-97(58-86-62-156-70-161-86)133(215)169-92(54-82-30-21-18-22-31-82)123(205)104-36-27-48-185(104)149(231)101(60-110(154)198)175-132(214)95(55-83-32-23-19-24-33-83)172-135(217)99(61-115(203)204)173-128(210)89(43-45-107(151)195)168-145(227)121(80(14)192)183-136(218)96(56-85-39-41-87(194)42-40-85)174-144(226)119(78(12)190)180-114(202)65-158-127(209)93(52-71(2)3)170-129(211)91(47-51-234-16)166-138(220)103(69-233)178-146(228)122(81(15)193)184-137(219)102(67-188)177-131(213)94(53-72(4)5)171-134(216)98(59-109(153)197)164-112(200)64-157-126(208)88(150)68-232/h18-26,30-35,39-42,62,70-81,88-106,116-122,165,188-194,232-233H,17,27-29,36-38,43-61,63-69,150H2,1-16H3,(H2,151,195)(H2,152,196)(H2,153,197)(H2,154,198)(H2,155,206)(H,156,161)(H,157,208)(H,158,209)(H,159,222)(H,160,223)(H,162,199)(H,163,224)(H,164,200)(H,166,220)(H,167,221)(H,168,227)(H,169,215)(H,170,211)(H,171,216)(H,172,217)(H,173,210)(H,174,226)(H,175,214)(H,176,225)(H,177,213)(H,178,228)(H,179,201)(H,180,202)(H,181,207)(H,182,212)(H,183,218)(H,184,219)(H,203,204)/t74-,75-,76-,77+,78+,79-,80+,81+,88-,89-,90-,91-,92?,93-,94-,95-,96-,97?,98-,99-,100-,101-,102-,103-,104?,105+,106+,116-,117-,118-,119-,120-,121-,122-/m0/s1
InChIKey
HFYXIJPNTYGTQI-ZAGQHXPESA-N
Cross-matching ID
PubChem CID
44269042
TTD ID
D0K1IE

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.