ID: ALA1511669
Chembl Id: CHEMBL1511669
PubChem CID: 903519
Max Phase: Preclinical
Molecular Formula: C16H16ClNO2
Molecular Weight: 289.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C16H16ClNO2/c1-20-15-8-5-12(6-9-15)7-10-16(19)18-14-4-2-3-13(17)11-14/h2-6,8-9,11H,7,10H2,1H3,(H,18,19)
Standard InChI Key: AUTYLIQVOFZJIL-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 289.76 | Molecular Weight (Monoisotopic): 289.0870 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.85 | CX Basic pKa: ┄ | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.39 |
| 1. PubChem BioAssay data set, |
Source(1):
