| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2316726
Max Phase: Preclinical
Molecular Formula: C21H18Cl2N2O4
Molecular Weight: 433.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
Standard InChI: InChI=1S/C21H18Cl2N2O4/c1-28-15-5-2-13(3-6-15)18-19(24-8-10-29-11-9-24)21(27)25(20(18)26)14-4-7-16(22)17(23)12-14/h2-7,12H,8-11H2,1H3
Standard InChI Key: JMPJNNOSVCHYOU-UHFFFAOYSA-N
Associated Targets(Human)
DNA repair protein RAD51 homolog 1 504 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cell cycle checkpoint protein RAD1 6 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: Small molecule | 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 |
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Properties
| Molecular Weight: 433.29 | Molecular Weight (Monoisotopic): 432.0644 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.14 |
References
| 1. Budke B, Kalin JH, Pawlowski M, Zelivianskaia AS, Wu M, Kozikowski AP, Connell PP.. (2013) An optimized RAD51 inhibitor that disrupts homologous recombination without requiring Michael acceptor reactivity., 56 (1): [PMID:23231413] [10.1021/jm301565b] |
| 2. Huang F, Mazin AV.. (2014) Targeting the homologous recombination pathway by small molecule modulators., 24 (14): [PMID:24856061] [10.1016/j.bmcl.2014.04.088] |
Source
Source(1):