ID: ALA1433108
Chembl Id: CHEMBL1433108
PubChem CID: 842067
Max Phase: Preclinical
Molecular Formula: C16H13NO3
Molecular Weight: 267.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
Standard InChI: InChI=1S/C16H13NO3/c1-10-7-8-15(20-10)14-9-12(16(18)19-2)11-5-3-4-6-13(11)17-14/h3-9H,1-2H3
Standard InChI Key: PHXUNYFRKSYNRN-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 |
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| Molecular Weight: 267.28 | Molecular Weight (Monoisotopic): 267.0895 | AlogP: 3.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.47 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.21 |
| 1. PubChem BioAssay data set, |
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