ID: ALA1451931
Chembl Id: CHEMBL1451931
PubChem CID: 3095209
Max Phase: Preclinical
Molecular Formula: C17H13NO2
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(NCc2ccccc2)c2ccccc2C1=O
Standard InChI: InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2
Standard InChI Key: KXFKWUFYZQYBFH-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 263.30 | Molecular Weight (Monoisotopic): 263.0946 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: 0.24 |
| 1. PubChem BioAssay data set, |
| 2. (2015) Compounds and methods for treating tuberculosis infection, |
Source(2):
