| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759960
Max Phase: Preclinical
Molecular Formula: C25H25ClN4O2
Molecular Weight: 448.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(O)cc34)ccc2O)CC1
Standard InChI: InChI=1S/C25H25ClN4O2/c1-29-8-10-30(11-9-29)15-16-12-18(3-7-24(16)32)27-25-20-5-2-17(26)13-23(20)28-22-6-4-19(31)14-21(22)25/h2-7,12-14,31-32H,8-11,15H2,1H3,(H,27,28)
Standard InChI Key: DXIVEZLWUNBWTI-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: 448.95 | Molecular Weight (Monoisotopic): 448.1666 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 8.22 | CX LogP: 4.25 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.85 |
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):