| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543745
Max Phase: Preclinical
Molecular Formula: C31H35ClN4O2
Molecular Weight: 531.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C5CCCCC5)CC4)c3)c2c1
Standard InChI: InChI=1S/C31H35ClN4O2/c1-38-25-9-11-28-27(19-25)31(26-10-7-22(32)18-29(26)34-28)33-23-8-12-30(37)21(17-23)20-35-13-15-36(16-14-35)24-5-3-2-4-6-24/h7-12,17-19,24,37H,2-6,13-16,20H2,1H3,(H,33,34)
Standard InChI Key: UIBWODYOMZAPGA-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: 531.10 | Molecular Weight (Monoisotopic): 530.2449 | AlogP: 6.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.86 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 8.83 | CX LogP: 6.32 | CX LogD: 4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: -0.97 |
References
| 1. Elmenoufy AH, Gentile F, Jay D, Karimi-Busheri F, Yang X, Soueidan OM, Weilbeer C, Mani RS, Barakat KH, Tuszynski JA, Weinfeld M, West FG.. (2019) Targeting DNA Repair in Tumor Cells via Inhibition of ERCC1-XPF., 62 (17): [PMID:31369707] [10.1021/acs.jmedchem.9b00326] |
Source
Source(1):