ID: ALA2021706
Max Phase: Preclinical
Molecular Formula: C22H34ClN6O2+
Molecular Weight: 450.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1
Standard InChI: InChI=1S/C22H33ClN6O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30)/p+1/t16-/m0/s1
Standard InChI Key: VVVQUPAWRFBZMZ-INIZCTEOSA-O
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 |
|---|
Properties
| Molecular Weight: 450.01 | Molecular Weight (Monoisotopic): 449.2426 | AlogP: 2.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 116.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.75 | CX LogP: -0.46 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.33 |
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):