ID: ALA5271462
Chembl Id: CHEMBL5271462
Max Phase: Preclinical
Molecular Formula: C17H15F2N3O3
Molecular Weight: 347.32
Associated Items:
Canonical SMILES: CN(C)CCNC1=CC(=O)c2nc(-c3cc(F)ccc3F)oc2C1=O
Standard InChI: InChI=1S/C17H15F2N3O3/c1-22(2)6-5-20-12-8-13(23)14-16(15(12)24)25-17(21-14)10-7-9(18)3-4-11(10)19/h3-4,7-8,20H,5-6H2,1-2H3
Standard InChI Key: FOJHTOMZWUIILB-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: 347.32 | Molecular Weight (Monoisotopic): 347.1081 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.41 | CX LogP: 1.35 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.63 |
| 1. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P.. (2020) Medicinal chemistry insights into novel CDC25 inhibitors., 201 [PMID:32603979] [10.1016/j.ejmech.2020.112374] |
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