ID: ALA4795918
Chembl Id: CHEMBL4795918
PubChem CID: 118905528
Max Phase: Preclinical
Molecular Formula: C14H14F3N5O
Molecular Weight: 325.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cncc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)c1
Standard InChI: InChI=1S/C14H14F3N5O/c1-23-10-4-9(5-18-6-10)21-13-19-7-11(14(15,16)17)12(22-13)20-8-2-3-8/h4-8H,2-3H2,1H3,(H2,19,20,21,22)
Standard InChI Key: YSCYSYZEYWGLFD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 325.29 | Molecular Weight (Monoisotopic): 325.1150 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.37 | CX Basic pKa: 4.94 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.45 |
| 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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