ID: ALA1325021
Chembl Id: CHEMBL1325021
PubChem CID: 1208078
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O3
Molecular Weight: 356.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N(C(=O)CCl)c1cn(C(C)=O)c2ccccc12
Standard InChI: InChI=1S/C19H17ClN2O3/c1-13(23)21-12-17(14-7-3-4-8-15(14)21)22(19(24)11-20)16-9-5-6-10-18(16)25-2/h3-10,12H,11H2,1-2H3
Standard InChI Key: FKZSWIPTPGQJJO-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: 356.81 | Molecular Weight (Monoisotopic): 356.0928 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.85 |
| 1. PubChem BioAssay data set, |
Source(1):
