| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777488
Max Phase: Preclinical
Molecular Formula: C16H14N2O2
Molecular Weight: 266.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(Nc3ccc(O)cc3)ccnc2c1
Standard InChI: InChI=1S/C16H14N2O2/c1-20-13-6-7-14-15(8-9-17-16(14)10-13)18-11-2-4-12(19)5-3-11/h2-10,19H,1H3,(H,17,18)
Standard InChI Key: NFIGJIYRBQHDBN-UHFFFAOYSA-N
Associated Targets(Human)
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 266.30 | Molecular Weight (Monoisotopic): 266.1055 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 7.69 | CX LogP: 3.11 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.56 |
References
| 1. Elmenoufy AH,Gentile F,Jay D,Karimi-Busheri F,Yang X,Soueidan OM,Mani RS,Ciniero G,Tuszynski JA,Weinfeld M,West FG. (2020) Design, synthesis and in vitro cell-free/cell-based biological evaluations of novel ERCC1-XPF inhibitors targeting DNA repair pathway., 204 [PMID:32738410] [10.1016/j.ejmech.2020.112658] |
Source
Source(1):