ID: ALA57457
Chembl Id: CHEMBL57457
PubChem CID: 44300564
Max Phase: Preclinical
Molecular Formula: C15H12BrNO3
Molecular Weight: 334.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CBr)Nc1ccc(-c2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C15H12BrNO3/c16-9-14(18)17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
Standard InChI Key: RUQKDHYWYRRPQF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.17 | Molecular Weight (Monoisotopic): 333.0001 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.80 |
| 1. Chen WS, Bohlken DP, Plapp BV.. (1981) Inactivation of liver alcohol dehydrogenases and inhibition of ethanol metabolism by ambivalent active-site-directed reagents., 24 (2): [PMID:7009869] [10.1021/jm00134a012] |
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