ID: ALA4794090
Chembl Id: CHEMBL4794090
PubChem CID: 118906004
Max Phase: Preclinical
Molecular Formula: C12H9F3N4O2
Molecular Weight: 298.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
Standard InChI: InChI=1S/C12H9F3N4O2/c13-12(14,15)7-4-17-11(19-10(7)16)18-6-1-2-8-9(3-6)21-5-20-8/h1-4H,5H2,(H3,16,17,18,19)
Standard InChI Key: IOJFFPCIJQNFCW-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: 298.22 | Molecular Weight (Monoisotopic): 298.0678 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.85 | CX Basic pKa: 4.43 | CX LogP: 2.44 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.21 |
| 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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