ID: ALA1329077
Chembl Id: CHEMBL1329077
PubChem CID: 663197
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NCc2cc3ccccc3nc2O)cc1
Standard InChI: InChI=1S/C17H16N2O2/c1-21-15-8-6-14(7-9-15)18-11-13-10-12-4-2-3-5-16(12)19-17(13)20/h2-10,18H,11H2,1H3,(H,19,20)
Standard InChI Key: IMNVQHKWVRAIIQ-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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 3.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.12 | CX Basic pKa: 4.81 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.99 |
| 1. PubChem BioAssay data set, |
Source(1):
