The store will not work correctly when cookies are disabled.
3-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-benzoic acid
ID: ALA77688
Chembl Id: CHEMBL77688
PubChem CID: 14862525
Max Phase: Preclinical
Molecular Formula: C15H11NO8S
Molecular Weight: 365.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)c(O)c1
Standard InChI: InChI=1S/C15H11NO8S/c17-13-9-11(15(18)19)3-6-14(13)25(22,23)24-12-4-1-10(2-5-12)7-8-16(20)21/h1-9,17H,(H,18,19)/b8-7+
Standard InChI Key: YAXWAIVSNHQNLF-BQYQJAHWSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 365.32 | Molecular Weight (Monoisotopic): 365.0205 | AlogP: 2.11 | #Rotatable Bonds: 6 |
Polar Surface Area: 144.04 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.21 | CX Basic pKa: ┄ | CX LogP: 3.36 | CX LogD: -0.12 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.09 |
References
1. Traxler PM, Wacker O, Bach HL, Geissler JF, Kump W, Meyer T, Regenass U, Roesel JL, Lydon N.. (1991) Sulfonylbenzoyl-nitrostyrenes: potential bisubstrate type inhibitors of the EGF-receptor tyrosine protein kinase., 34 (8): [PMID:1652014] [10.1021/jm00112a003] |
2. Chang CJ, Geahlen RL.. (1992) Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents., 55 (11): [PMID:1479375] [10.1021/np50089a001] |