ID: ALA1330058
Chembl Id: CHEMBL1330058
PubChem CID: 877917
Max Phase: Preclinical
Molecular Formula: C20H13N3O3
Molecular Weight: 343.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1
Standard InChI: InChI=1S/C20H13N3O3/c24-20(15-6-2-1-3-7-15)25-16-11-9-14(10-12-16)19-22-18(23-26-19)17-8-4-5-13-21-17/h1-13H
Standard InChI Key: XNTSMZKXUMZXID-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: 343.34 | Molecular Weight (Monoisotopic): 343.0957 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.36 |
| 1. PubChem BioAssay data set, |
Source(1):
