ID: ALA3793392
Chembl Id: CHEMBL3793392
PubChem CID: 72722126
Max Phase: Preclinical
Molecular Formula: C20H15F2N3O2
Molecular Weight: 367.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
Standard InChI: InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
Standard InChI Key: MREATSZIGJDNKB-HLIPFELVSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 367.36 | Molecular Weight (Monoisotopic): 367.1132 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 0.08 | CX LogP: 3.09 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.51 |
| 1. Luckhurst CA, Breccia P, Stott AJ, Aziz O, Birch HL, Bürli RW, Hughes SJ, Jarvis RE, Lamers M, Leonard PM, Matthews KL, McAllister G, Pollack S, Saville-Stones E, Wishart G, Yates D, Dominguez C.. (2016) Potent, Selective, and CNS-Penetrant Tetrasubstituted Cyclopropane Class IIa Histone Deacetylase (HDAC) Inhibitors., 7 (1): [PMID:26819662] [10.1021/acsmedchemlett.5b00302] |
| 2. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
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