ID: ALA1901645
Chembl Id: CHEMBL1901645
PubChem CID: 395745
Max Phase: Preclinical
Molecular Formula: C17H14N2O2
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc2c3cccc(OC)c3c3[nH]cnc3c12
Standard InChI: InChI=1S/C17H14N2O2/c1-20-12-7-3-5-10-11-6-4-8-13(21-2)15(11)17-16(14(10)12)18-9-19-17/h3-9H,1-2H3,(H,18,19)
Standard InChI Key: YHVDSLJVICOSOM-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: 278.31 | Molecular Weight (Monoisotopic): 278.1055 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.56 | CX Basic pKa: 5.55 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: 0.09 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
