ID: ALA1313956
Chembl Id: CHEMBL1313956
PubChem CID: 2399901
Max Phase: Preclinical
Molecular Formula: C12H10ClNO2
Molecular Weight: 235.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccccc1Cl)c1ccc[nH]1
Standard InChI: InChI=1S/C12H10ClNO2/c13-9-4-1-2-6-12(9)16-8-11(15)10-5-3-7-14-10/h1-7,14H,8H2
Standard InChI Key: LPYDYIDOYRKNIJ-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: 235.67 | Molecular Weight (Monoisotopic): 235.0400 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: ┄ | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source(2):
