ID: ALA2078754
Chembl Id: CHEMBL2078754
Max Phase: Preclinical
Molecular Formula: C21H21FN6O
Molecular Weight: 392.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1
Standard InChI: InChI=1S/C21H21FN6O/c1-27-6-4-16(5-7-27)28-12-14(11-25-28)13-8-17(20(23)24-10-13)21-26-18-3-2-15(22)9-19(18)29-21/h2-3,8-12,16H,4-7H2,1H3,(H2,23,24)
Standard InChI Key: WEWRBVXCZRESOW-UHFFFAOYSA-N
Alternative Forms
Alternative Forms:
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 392.44 | Molecular Weight (Monoisotopic): 392.1761 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.00 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.05 | CX LogP: 2.14 | CX LogD: 0.49 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.44 |
References
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(1):