| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4747685
Max Phase: Preclinical
Molecular Formula: C19H23Cl2N3O2
Molecular Weight: 323.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(Nc3ccc(O)c(CN(C)C)c3)ccnc2c1.Cl.Cl
Standard InChI: InChI=1S/C19H21N3O2.2ClH/c1-22(2)12-13-10-14(4-7-19(13)23)21-17-8-9-20-18-11-15(24-3)5-6-16(17)18;;/h4-11,23H,12H2,1-3H3,(H,20,21);2*1H
Standard InChI Key: IOFGLRCUGQKGOT-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: 323.40 | Molecular Weight (Monoisotopic): 323.1634 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.62 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 8.87 | CX LogP: 2.57 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.77 |
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):