ID: ALA4542069
Chembl Id: CHEMBL4542069
PubChem CID: 1052125
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N4O
Molecular Weight: 403.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C20H20Cl2N4O/c1-20(2,3)17-12-18(26(25-17)16-10-6-14(22)7-11-16)24-19(27)23-15-8-4-13(21)5-9-15/h4-12H,1-3H3,(H2,23,24,27)
Standard InChI Key: VYAWDYCLFHULJY-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: 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: 403.31 | Molecular Weight (Monoisotopic): 402.1014 | AlogP: 6.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 1.90 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.93 |
| 1. (2016) 7 (7): [10.1039/C6MD00262E] |
Source(1):
