ID: ALA1345866
Chembl Id: CHEMBL1345866
PubChem CID: 2904872
Max Phase: Preclinical
Molecular Formula: C16H16N2O2
Molecular Weight: 268.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2ccccc2c1C(O)c1nccn1C
Standard InChI: InChI=1S/C16H16N2O2/c1-18-10-9-17-16(18)15(19)14-12-6-4-3-5-11(12)7-8-13(14)20-2/h3-10,15,19H,1-2H3
Standard InChI Key: YEHUPQKRHHAPKB-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: 268.32 | Molecular Weight (Monoisotopic): 268.1212 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.68 | CX Basic pKa: 5.36 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.72 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
