ID: ALA4172770
Chembl Id: CHEMBL4172770
PubChem CID: 145951400
Max Phase: Preclinical
Molecular Formula: C29H22Cl3N3O3
Molecular Weight: 566.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1c[nH]c(=O)c(-c2cccc(Cl)c2)c1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C29H22Cl3N3O3/c30-22-8-4-18(5-9-22)26-17-34(12-13-35(26)29(38)19-6-10-23(31)11-7-19)28(37)21-15-25(27(36)33-16-21)20-2-1-3-24(32)14-20/h1-11,14-16,26H,12-13,17H2,(H,33,36)
Standard InChI Key: ONASOZSHVAZKCC-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: 566.87 | Molecular Weight (Monoisotopic): 565.0727 | AlogP: 6.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.45 | CX Basic pKa: ┄ | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.17 |
| 1. Mizojiri R, Nakata D, Satoh Y, Morishita D, Shibata S, Iwatani-Yoshihara M, Kosugi Y, Kosaka M, Takeda J, Sasaki S, Takami K, Fukuda K, Kamaura M, Sasaki S, Arai R, Cary DR, Imaeda Y.. (2017) Discovery of Novel 5-(Piperazine-1-carbonyl)pyridin-2(1H)-one Derivatives as Orally eIF4A3-Selective Inhibitors., 8 (10): [PMID:29057054] [10.1021/acsmedchemlett.7b00283] |
Source(1):
