ID: ALA1418096
Chembl Id: CHEMBL1418096
Cas Number: 892287-72-8
PubChem CID: 22424060
Max Phase: Preclinical
Molecular Formula: C16H10N2O3
Molecular Weight: 278.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc2c(O)cccc2cc1-c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H10N2O3/c19-13-7-3-4-9-8-10(16(20)21-14(9)13)15-17-11-5-1-2-6-12(11)18-15/h1-8,19H,(H,17,18)
Standard InChI Key: XJQWNXKLHDLZNT-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: 278.27 | Molecular Weight (Monoisotopic): 278.0691 | AlogP: 3.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 79.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.70 | CX Basic pKa: 2.29 | CX LogP: 3.46 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -0.26 |
| 1. PubChem BioAssay data set, |
Source(1):
