Details of the Drug

General Information of Drug (ID: DMA3ZRJ)

Drug Name
C[Glu21-Lys25][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) 3379.7
Logarithm of the Partition Coefficient (xlogp) -15.4
Rotatable Bond Count (rotbonds) 99
Hydrogen Bond Donor Count (hbonddonor) 49
Hydrogen Bond Acceptor Count (hbondacc) 50
Chemical Identifiers
Formula
C153H232N42O45
IUPAC Name
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,12S,21S)-21-[[(2S)-6-amino-1-[[(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]amino]-1-oxohexan-2-yl]carbamoyl]-6-(3-amino-3-oxopropyl)-3-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclohenicos-12-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](CCCCN)NC(=O)[C@@H]4CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C)CCC(=O)N)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/C153H232N42O45/c1-15-80(10)124(150(238)172-82(12)128(216)181-107(62-88-65-164-93-36-23-22-35-91(88)93)140(228)183-103(58-77(4)5)141(229)192-122(78(6)7)148(236)180-95(37-24-27-53-154)131(219)167-69-116(206)173-94(40-30-56-163-153(159)160)130(218)165-67-113(158)203)194-142(230)105(59-85-31-18-16-19-32-85)184-137(225)101(48-52-120(211)212)179-136(224)97(38-25-28-54-155)177-135(223)96-39-26-29-55-162-114(204)50-46-99(133(221)168-70-117(207)175-100(45-49-112(157)202)134(222)171-81(11)127(215)176-96)178-138(226)102(57-76(2)3)182-139(227)104(61-87-41-43-90(201)44-42-87)185-145(233)109(72-196)188-147(235)111(74-198)189-149(237)123(79(8)9)193-144(232)108(64-121(213)214)186-146(234)110(73-197)190-152(240)126(84(14)200)195-143(231)106(60-86-33-20-17-21-34-86)187-151(239)125(83(13)199)191-118(208)71-169-132(220)98(47-51-119(209)210)174-115(205)68-166-129(217)92(156)63-89-66-161-75-170-89/h16-23,31-36,41-44,65-66,75-84,92,94-111,122-126,164,196-201H,15,24-30,37-40,45-64,67-74,154-156H2,1-14H3,(H2,157,202)(H2,158,203)(H,161,170)(H,162,204)(H,165,218)(H,166,217)(H,167,219)(H,168,221)(H,169,220)(H,171,222)(H,172,238)(H,173,206)(H,174,205)(H,175,207)(H,176,215)(H,177,223)(H,178,226)(H,179,224)(H,180,236)(H,181,216)(H,182,227)(H,183,228)(H,184,225)(H,185,233)(H,186,234)(H,187,239)(H,188,235)(H,189,237)(H,190,240)(H,191,208)(H,192,229)(H,193,232)(H,194,230)(H,195,231)(H,209,210)(H,211,212)(H,213,214)(H4,159,160,163)/t80-,81-,82-,83+,84+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,122-,123-,124-,125-,126-/m0/s1
InChIKey
QOGYXVBERDYIBU-ZKFPJBBCSA-N
Cross-matching ID
PubChem CID
91935386
TTD ID
D04LSW

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.