ID: ALA5174875
Chembl Id: CHEMBL5174875
PubChem CID: 164887547
Max Phase: Preclinical
Molecular Formula: C16H14Cl2FN3O2
Molecular Weight: 370.21
Associated Items:
Canonical SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cccnc1F
Standard InChI: InChI=1S/C16H14Cl2FN3O2/c17-12-5-6-14(13(18)9-12)24-8-2-4-15(23)22-21-10-11-3-1-7-20-16(11)19/h1,3,5-7,9-10H,2,4,8H2,(H,22,23)/b21-10+
Standard InChI Key: AMYMGDKGSBDGMC-UFFVCSGVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 370.21 | Molecular Weight (Monoisotopic): 369.0447 | AlogP: 3.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.84 | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -2.00 |
| 1. Bagnolini G, Balboni B, Schipani F, Gioia D, Veronesi M, De Franco F, Kaya C, Jumde RP, Ortega JA, Girotto S, Hirsch AKH, Roberti M, Cavalli A.. (2022) Identification of RAD51-BRCA2 Inhibitors Using N-Acylhydrazone-Based Dynamic Combinatorial Chemistry., 13 (8.0): [PMID:35978685] [10.1021/acsmedchemlett.2c00063] |
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