ID: ALA1581216
Chembl Id: CHEMBL1581216
PubChem CID: 54679809
Max Phase: Preclinical
Molecular Formula: C20H17ClFNO2
Molecular Weight: 357.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C20H17ClFNO2/c1-12(2)18-17(21)19(24)16(13-6-4-3-5-7-13)20(25)23(18)15-10-8-14(22)9-11-15/h3-12,24H,1-2H3
Standard InChI Key: UEACYNBCJMLKEX-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: 357.81 | Molecular Weight (Monoisotopic): 357.0932 | AlogP: 5.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.03 | CX Basic pKa: ┄ | CX LogP: 4.91 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.76 |
| 1. PubChem BioAssay data set, |
Source(1):
