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SID17401490
ID: ALA1503442
Chembl Id: CHEMBL1503442
PubChem CID: 752209
Max Phase: Preclinical
Molecular Formula: C20H13NO3
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1C(=Cc2cccn2-c2ccc(O)cc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C20H13NO3/c22-15-9-7-13(8-10-15)21-11-3-4-14(21)12-18-19(23)16-5-1-2-6-17(16)20(18)24/h1-12,22H
Standard InChI Key: OUOUCHDQRGGLDH-UHFFFAOYSA-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: 315.33 | Molecular Weight (Monoisotopic): 315.0895 | AlogP: 3.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.97 | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
