ID: ALA3199005
Chembl Id: CHEMBL3199005
PubChem CID: 790983
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C21H20N2O2/c24-21-10-5-16-3-1-2-4-19(16)20(21)15-22-17-6-8-18(9-7-17)23-11-13-25-14-12-23/h1-10,15,24H,11-14H2/b22-15+
Standard InChI Key: QAWUZCAQPFUKTP-PXLXIMEGSA-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: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 4.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.65 | CX Basic pKa: 3.06 | CX LogP: 4.42 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.16 |
| 1. PubChem BioAssay data set, |
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