Details of the Drug

General Information of Drug (ID: DMW8NOH)

Drug Name
L-771688
Synonyms
L-771688; IW9MH6LGKH; UNII-IW9MH6LGKH; CHEMBL182998; SCHEMBL6735535; HY-U00237; BDBM50160148; CS-7401; 200050-59-5; L 771688; Methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-(3-(4-(2-pyridyl)-1-piperidyl)propylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate; 5-Pyrimidinecarboxylic acid, 6-(3,4-difluorophenyl)-1,2,3,6-tetrahydro-4-(methoxymethyl)-2-oxo-1-(((3-(4-(2-pyridinyl)-1-piperidinyl)propyl)amino)carbonyl)-, methyl ester, (6S)-
Indication
Disease Entry ICD 11 Status REF
Prostate disease GA91 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 557.6
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H33F2N5O5
IUPAC Name
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
Canonical SMILES
COCC1=C([C@@H](N(C(=O)N1)C(=O)NCCCN2CCC(CC2)C3=CC=CC=N3)C4=CC(=C(C=C4)F)F)C(=O)OC
InChI
InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
InChIKey
FFXFCSQUTLDLAR-VWLOTQADSA-N
Cross-matching ID
PubChem CID
9874983
ChEBI ID
CHEMBL182998
CAS Number
200050-59-5
TTD ID
D0LL9K
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Prostate disease
ICD Disease Classification GA91
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014018)
2 Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.