ID: ALA1705934
Chembl Id: CHEMBL1705934
Cas Number: 14261-92-8
PubChem CID: 784235
Max Phase: Preclinical
Molecular Formula: C15H11NO3
Molecular Weight: 253.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2
Standard InChI: InChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)
Standard InChI Key: MGTJLBBOVQWHLG-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: 253.26 | Molecular Weight (Monoisotopic): 253.0739 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.86 | CX Basic pKa: ┄ | CX LogP: 2.34 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -0.64 |
| 1. PubChem BioAssay data set, |
| 2. (2015) Small molecule inhibitors of apobec3g and apobec3b, |
Source(2):
