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]
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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
CAS Number: 304462-19-9
TTD ID: D02VJX

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 Interaction Atlas (MIA)

MIA Detail

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
Proto-oncogene Mas (MAS)	DTT	MAS1	2.91E-75	-0.43	-1.38

Molecular Expression Atlas (MEA)

MEA Detail

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.