ID: ALA2000707
Chembl Id: CHEMBL2000707
PubChem CID: 5386798
Max Phase: Preclinical
Molecular Formula: C21H24ClNO2
Molecular Weight: 321.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(CCN1CCOCC1)/C(=C/c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H23NO2.ClH/c23-21(11-12-22-13-15-24-16-14-22)20(19-9-5-2-6-10-19)17-18-7-3-1-4-8-18;/h1-10,17H,11-16H2;1H/b20-17+;
Standard InChI Key: UKJTXTPJFUCSKO-SJEOTZHBSA-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: 321.42 | Molecular Weight (Monoisotopic): 321.1729 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.51 | CX LogP: 4.04 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.73 |
| 1. PubChem BioAssay data set, |
Source(1):
