ID: ALA5268189
Chembl Id: CHEMBL5268189
Max Phase: Preclinical
Molecular Formula: C13H11FN2O2
Molecular Weight: 246.24
Associated Items:
Canonical SMILES: O=C(O)c1ccnc(NCc2cccc(F)c2)c1
Standard InChI: InChI=1S/C13H11FN2O2/c14-11-3-1-2-9(6-11)8-16-12-7-10(13(17)18)4-5-15-12/h1-7H,8H2,(H,15,16)(H,17,18)
Standard InChI Key: YFUUKCJIHIACCK-UHFFFAOYSA-N
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| 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 |
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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: 246.24 | Molecular Weight (Monoisotopic): 246.0805 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.89 | CX Basic pKa: 7.35 | CX LogP: 0.65 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.45 |
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
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