ID: ALA1415852
Chembl Id: CHEMBL1415852
Cas Number: 41382-15-4
PubChem CID: 3236373
Max Phase: Preclinical
Molecular Formula: C12H6ClNO3
Molecular Weight: 247.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O
Standard InChI: InChI=1S/C12H6ClNO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14(17)12(8)16/h1-5,17H
Standard InChI Key: NWYOXTXLCOKUMR-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: 247.64 | Molecular Weight (Monoisotopic): 247.0036 | AlogP: 2.48 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.48 | CX Basic pKa: ┄ | CX LogP: 2.28 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: -0.36 |
| 1. PubChem BioAssay data set, |
| 2. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.. (2015) N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF., 25 (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024] |
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