ID: ALA4160645
Chembl Id: CHEMBL4160645
PubChem CID: 91939017
Max Phase: Preclinical
Molecular Formula: C23H19Cl4N5O3
Molecular Weight: 555.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C23H19Cl4N5O3/c24-13-3-1-4-14(25)18(13)21(33)30-17-11-28-31-20(17)22(34)29-12-7-9-32(10-8-12)23(35)19-15(26)5-2-6-16(19)27/h1-6,11-12H,7-10H2,(H,28,31)(H,29,34)(H,30,33)
Standard InChI Key: XNPRAPJPBIIPNU-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 555.25 | Molecular Weight (Monoisotopic): 553.0242 | AlogP: 5.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 0.02 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.50 |
| 1. Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J.. (2018) Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss., 61 (17): [PMID:30091915] [10.1021/acs.jmedchem.8b00669] |
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