Details of the Drug

General Information of Drug (ID: DMISP20)

Drug Name
C[Asp22-Lys26][Gly8]GLP-1(7-37)-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) 3380.7
Logarithm of the Partition Coefficient (xlogp) -13.4
Rotatable Bond Count (rotbonds) 98
Hydrogen Bond Donor Count (hbonddonor) 49
Hydrogen Bond Acceptor Count (hbondacc) 51
Chemical Identifiers
Formula
C152H227N41O47
IUPAC Name
(4S)-5-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,20S)-20-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-3,6-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C)C)CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC7=CN=CN7)N
InChI
InChI=1S/C152H227N41O47/c1-16-77(10)122(149(238)170-80(13)127(216)178-104(59-86-63-162-91-35-24-23-34-89(86)91)138(227)180-100(55-74(4)5)140(229)190-120(75(6)7)147(236)177-93(36-25-27-51-153)130(219)165-67-114(204)171-92(38-29-53-161-152(157)158)129(218)163-65-111(156)201)192-141(230)102(56-83-30-19-17-20-31-83)181-134(223)97(45-49-117(208)209)174-133(222)94-37-26-28-52-160-112(202)61-105(139(228)175-96(43-47-110(155)200)132(221)169-78(11)125(214)168-79(12)126(215)173-94)183-135(224)98(46-50-118(210)211)176-136(225)99(54-73(2)3)179-137(226)101(58-85-39-41-88(199)42-40-85)182-144(233)107(69-194)186-146(235)109(71-196)187-148(237)121(76(8)9)191-143(232)106(62-119(212)213)184-145(234)108(70-195)188-151(240)124(82(15)198)193-142(231)103(57-84-32-21-18-22-33-84)185-150(239)123(81(14)197)189-115(205)68-166-131(220)95(44-48-116(206)207)172-113(203)66-164-128(217)90(154)60-87-64-159-72-167-87/h17-24,30-35,39-42,63-64,72-82,90,92-109,120-124,162,194-199H,16,25-29,36-38,43-62,65-71,153-154H2,1-15H3,(H2,155,200)(H2,156,201)(H,159,167)(H,160,202)(H,163,218)(H,164,217)(H,165,219)(H,166,220)(H,168,214)(H,169,221)(H,170,238)(H,171,204)(H,172,203)(H,173,215)(H,174,222)(H,175,228)(H,176,225)(H,177,236)(H,178,216)(H,179,226)(H,180,227)(H,181,223)(H,182,233)(H,183,224)(H,184,234)(H,185,239)(H,186,235)(H,187,237)(H,188,240)(H,189,205)(H,190,229)(H,191,232)(H,192,230)(H,193,231)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,157,158,161)/t77-,78-,79-,80-,81-,82-,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-,122-,123-,124-/m0/s1
InChIKey
XYYFVCKJZJFHBW-NINLSKNRSA-N
Cross-matching ID
PubChem CID
91935394
TTD ID
D0B3BS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucagon-like peptide 1 receptor (GLP1R) TTVIMDE GLP1R_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
Glucagon-like peptide 1 receptor (GLP1R) DTT GLP1R 1.25E-01 0.17 1.26
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of conformationally constrained glucagon-like peptide-1 derivatives with increased plasma stability and prolonged in vivo acti... J Med Chem. 2008 May 8;51(9):2758-65.