| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4759590
Max Phase: Preclinical
Molecular Formula: C28H32ClN5O2
Molecular Weight: 506.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(O)cc34)ccc2O)CC1
Standard InChI: InChI=1S/C28H32ClN5O2/c1-32(2)9-10-33-11-13-34(14-12-33)18-19-15-21(4-8-27(19)36)30-28-23-6-3-20(29)16-26(23)31-25-7-5-22(35)17-24(25)28/h3-8,15-17,35-36H,9-14,18H2,1-2H3,(H,30,31)
Standard InChI Key: BQWNIOWWZCEWFX-UHFFFAOYSA-N
Associated Targets(Human)
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 506.05 | Molecular Weight (Monoisotopic): 505.2245 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.10 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 8.74 | CX LogP: 4.11 | CX LogD: 2.21 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.98 |
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):