| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473229
Max Phase: Preclinical
Molecular Formula: C31H27Cl3N4O2
Molecular Weight: 593.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)c3)c2c1
Standard InChI: InChI=1S/C31H27Cl3N4O2/c1-40-23-5-8-28-25(17-23)31(24-6-2-20(32)15-29(24)36-28)35-21-3-9-30(39)19(14-21)18-37-10-12-38(13-11-37)22-4-7-26(33)27(34)16-22/h2-9,14-17,39H,10-13,18H2,1H3,(H,35,36)
Standard InChI Key: PERXPIVVDGAFCP-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: 593.94 | Molecular Weight (Monoisotopic): 592.1200 | AlogP: 8.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.30 | CX LogP: 7.79 | CX LogD: 6.64 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.15 | Np Likeness Score: -1.22 |
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):