ID: ALA1613018
Chembl Id: CHEMBL1613018
Cas Number: 85292-45-1
PubChem CID: 596995
Max Phase: Preclinical
Molecular Formula: C15H10N2O3
Molecular Weight: 266.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
Standard InChI: InChI=1S/C15H10N2O3/c18-15(19)12-8-6-11(7-9-12)14-17-16-13(20-14)10-4-2-1-3-5-10/h1-9H,(H,18,19)
Standard InChI Key: KJSLGQIRTJNTKD-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: 266.26 | Molecular Weight (Monoisotopic): 266.0691 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.22 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.70 | CX Basic pKa: ┄ | CX LogP: 2.66 | CX LogD: -0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.67 |
| 1. PubChem BioAssay data set, |
Source(1):
