ID: ALA4793366
Chembl Id: CHEMBL4793366
PubChem CID: 118908170
Max Phase: Preclinical
Molecular Formula: C16H15F3N6
Molecular Weight: 348.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CCC1
Standard InChI: InChI=1S/C16H15F3N6/c17-16(18,19)12-8-22-15(25-14(12)23-10-2-1-3-10)24-11-6-9-4-5-20-13(9)21-7-11/h4-8,10H,1-3H2,(H,20,21)(H2,22,23,24,25)
Standard InChI Key: CXXJPTXXNKELSZ-UHFFFAOYSA-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: Unknown | 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: 348.33 | Molecular Weight (Monoisotopic): 348.1310 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.19 | CX Basic pKa: 4.25 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.26 |
| 1. Ren H,Bakas NA,Vamos M,Chaikuad A,Limpert AS,Wimer CD,Brun SN,Lambert LJ,Tautz L,Celeridad M,Sheffler DJ,Knapp S,Shaw RJ,Cosford NDP. (2020) Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer., 63 (23): [PMID:33200929] [10.1021/acs.jmedchem.0c00873] |
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