| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752956
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O3
Molecular Weight: 405.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C#N)c(Nc2c3ccc(Cl)cc3nc3ccc(O)cc23)cc1OC
Standard InChI: InChI=1S/C22H16ClN3O3/c1-28-20-7-12(11-24)18(10-21(20)29-2)26-22-15-5-3-13(23)8-19(15)25-17-6-4-14(27)9-16(17)22/h3-10,27H,1-2H3,(H,25,26)
Standard InChI Key: ITINDSZXZQCASB-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: 405.84 | Molecular Weight (Monoisotopic): 405.0880 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.40 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.29 | CX Basic pKa: 9.64 | CX LogP: 4.34 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.74 |
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):