| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760936
Max Phase: Preclinical
Molecular Formula: C25H33N5O2
Molecular Weight: 435.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)ccnc2c1
Standard InChI: InChI=1S/C25H33N5O2/c1-28(2)10-11-29-12-14-30(15-13-29)18-19-16-20(4-7-25(19)31)27-23-8-9-26-24-17-21(32-3)5-6-22(23)24/h4-9,16-17,31H,10-15,18H2,1-3H3,(H,26,27)
Standard InChI Key: OPPDXQAUUAPVJD-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: 435.57 | Molecular Weight (Monoisotopic): 435.2634 | AlogP: 3.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.10 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 8.78 | CX LogP: 2.58 | CX LogD: 0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.11 |
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):