ID: ALA4176393
Chembl Id: CHEMBL4176393
PubChem CID: 145973609
Max Phase: Preclinical
Molecular Formula: C30H22Cl2N4O3
Molecular Weight: 557.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)C3)c[nH]c2=O)c1
Standard InChI: InChI=1S/C30H22Cl2N4O3/c31-24-8-4-20(5-9-24)27-18-35(12-13-36(27)30(39)21-6-10-25(32)11-7-21)29(38)23-15-26(28(37)34-17-23)22-3-1-2-19(14-22)16-33/h1-11,14-15,17,27H,12-13,18H2,(H,34,37)
Standard InChI Key: QQVVTWDANJPPHW-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: 557.44 | Molecular Weight (Monoisotopic): 556.1069 | AlogP: 5.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.45 | CX Basic pKa: ┄ | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.33 |
| 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] |
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