ID: ALA2068881
Chembl Id: CHEMBL2068881
PubChem CID: 59868328
Max Phase: Preclinical
Molecular Formula: C22H22N4O2
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c(C)n1
Standard InChI: InChI=1S/C22H22N4O2/c1-12-14(9-10-18(24-12)28-2)15-7-4-8-16-20(23)19-17(25-21(15)16)11-26(22(19)27)13-5-3-6-13/h4,7-10,13H,3,5-6,11H2,1-2H3,(H2,23,25)
Standard InChI Key: PTZYAMKMZPOADN-UHFFFAOYSA-N
Alternative Forms:
| 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: 374.44 | Molecular Weight (Monoisotopic): 374.1743 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 5.46 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -0.61 |
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
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