| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4783305
Max Phase: Preclinical
Molecular Formula: C32H31ClN4O2
Molecular Weight: 539.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(OCc5ccccc5)cc34)ccc2O)CC1
Standard InChI: InChI=1S/C32H31ClN4O2/c1-36-13-15-37(16-14-36)20-23-17-25(8-12-31(23)38)34-32-27-10-7-24(33)18-30(27)35-29-11-9-26(19-28(29)32)39-21-22-5-3-2-4-6-22/h2-12,17-19,38H,13-16,20-21H2,1H3,(H,34,35)
Standard InChI Key: MRDDGQYDAXHJGI-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 539.08 | Molecular Weight (Monoisotopic): 538.2136 | AlogP: 6.82 | #Rotatable Bonds: 7 |
| 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: 9.69 | CX Basic pKa: 8.27 | CX LogP: 6.42 | CX LogD: 5.30 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: -1.01 |
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):