ID: ALA4794151
Chembl Id: CHEMBL4794151
PubChem CID: 118908103
Max Phase: Preclinical
Molecular Formula: C15H13F3N6
Molecular Weight: 334.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NC1CC1
Standard InChI: InChI=1S/C15H13F3N6/c16-15(17,18)11-7-19-14(23-13(11)21-9-1-2-9)22-10-3-4-12-8(5-10)6-20-24-12/h3-7,9H,1-2H2,(H,20,24)(H2,19,21,22,23)
Standard InChI Key: RKMMKIXQLZPDRD-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: 334.31 | Molecular Weight (Monoisotopic): 334.1154 | AlogP: 3.69 | #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: 12.64 | CX Basic pKa: 4.15 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.82 |
| 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] |
Source(1):
