ID: ALA1480880
Chembl Id: CHEMBL1480880
Cas Number: 6622-58-8
PubChem CID: 244087
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(=O)cc(-c3ccncc3)oc2c1OC
Standard InChI: InChI=1S/C16H13NO4/c1-19-13-4-3-11-12(18)9-14(10-5-7-17-8-6-10)21-15(11)16(13)20-2/h3-9H,1-2H3
Standard InChI Key: ALQKKXUUQCNATE-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: 283.28 | Molecular Weight (Monoisotopic): 283.0845 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.22 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 0.46 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
