Details of the Drug

General Information of Drug (ID: DM9R3WT)

Drug Name
AVE 0991
Synonyms
AVE 0991; 304462-19-9; AVE-0991; AVE0991; UNII-68JR6NCI7I; 68JR6NCI7I; GTPL5579; SCHEMBL15045765; KS-00000LDU; DTXSID50184526; C29H32N4O5S2; MolPort-019-995-543; BCP11067; ZINC3927311; 3460AH; FD5038; AKOS027338221; CS-1752; HY-15778; AK340230; 4CA-0212; 2-Thiophenesulfonamide, N-((ethylamino)carbonyl)-3-(4-((5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl)phenyl)-5-(2-methylpropyl)-; AB0087841; B1007; A820377
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) 580.7
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H32N4O5S2
IUPAC Name
1-ethyl-3-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea
Canonical SMILES
CCNC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=C(N=C3C4=CC=CC=C4)OC)C=O
InChI
InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)
InChIKey
QTOZBSNPDCWHPV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9851724
ChEBI ID
CHEMBL4303593
CAS Number
304462-19-9
TTD ID
D02VJX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene Mas (MAS) TTOISYB MAS_HUMAN Agonist [2]
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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
Proto-oncogene Mas (MAS) DTT MAS1 2.91E-75 -0.43 -1.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5579).
2 Nonpeptide AVE 0991 is an angiotensin-(1-7) receptor Mas agonist in the mouse kidney. Hypertension. 2004 Oct;44(4):490-6.