Details of the Drug

General Information of Drug (ID: DM2HQ9O)

Drug Name
LY301875
Synonyms LY-301875; LY 301875
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 642.7
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C30H34N4O10S
IUPAC Name
(2S,4S)-4-(4-carboxyphenoxy)-1-[(2S)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
Canonical SMILES
CCCCCC[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)OC2=CC=C(C=C2)C(=O)O)N3C=C(N=C3)NC(=O)C4=CC=CC=C4S(=O)(=O)O
InChI
InChI=1S/C30H34N4O10S/c1-2-3-4-5-9-23(33-17-26(31-18-33)32-27(35)22-8-6-7-10-25(22)45(41,42)43)28(36)34-16-21(15-24(34)30(39)40)44-20-13-11-19(12-14-20)29(37)38/h6-8,10-14,17-18,21,23-24H,2-5,9,15-16H2,1H3,(H,32,35)(H,37,38)(H,39,40)(H,41,42,43)/t21-,23-,24-/m0/s1
InChIKey
HHFYOGBTLFTWQX-XWGVYQGASA-N
Cross-matching ID
PubChem CID
73755246
TTD ID
D05EQC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Antagonist [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
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of angiotensin II-induced inositol phosphate production by triacid nonpeptide antagonists in CHO cells expressing human AT1 receptors. Pharm Res. 2000 Dec;17(12):1482-8.