ID: ALA4438989
Chembl Id: CHEMBL4438989
PubChem CID: 21867356
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O2
Molecular Weight: 398.89
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C21H23ClN4O2/c1-21(2,3)18-13-19(24-20(27)23-15-7-5-14(22)6-8-15)26(25-18)16-9-11-17(28-4)12-10-16/h5-13H,1-4H3,(H2,23,24,27)
Standard InChI Key: XBRKCTKZAVNAHX-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: 398.89 | Molecular Weight (Monoisotopic): 398.1510 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 1.90 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.91 |
| 1. (2016) 7 (7): [10.1039/C6MD00262E] |
Source(1):
