ID: ALA1236255
Chembl Id: CHEMBL1236255
Cas Number: 466693-88-9
PubChem CID: 6102763
Max Phase: Preclinical
Molecular Formula: C20H25ClN2O2
Molecular Weight: 360.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1
Standard InChI: InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)
Standard InChI Key: DFXJYVQAAFOZDP-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: Small molecule | 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: 360.89 | Molecular Weight (Monoisotopic): 360.1605 | AlogP: 3.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.16 | CX LogP: 3.65 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.97 |
| 1. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL.. (2019) High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity., 164 [PMID:30597326] [10.1016/j.ejmech.2018.12.051] |
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