ID: ALA3288469
Chembl Id: CHEMBL3288469
PubChem CID: 90681235
Max Phase: Preclinical
Molecular Formula: C17H21ClN2
Molecular Weight: 288.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCC(c1cccnc1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C17H21ClN2/c1-20(2)11-5-9-17(15-7-4-10-19-13-15)14-6-3-8-16(18)12-14/h3-4,6-8,10,12-13,17H,5,9,11H2,1-2H3
Standard InChI Key: VNMXAWGDCVGYEE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 288.82 | Molecular Weight (Monoisotopic): 288.1393 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.79 | CX LogP: 3.90 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.12 |
| 1. Deane KJ, Summers RL, Lehane AM, Martin RE, Barrow RA.. (2014) Chlorpheniramine Analogues Reverse Chloroquine Resistance in Plasmodium falciparum by Inhibiting PfCRT., 5 (5): [PMID:24900883] [10.1021/ml5000228] |
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