CLAMOXYQUIN
ID: ALA2110791
Chembl Id: CHEMBL2110791
Cas Number: 4724-59-8
PubChem CID: 18029
Max Phase: Phase
Molecular Formula: C17H24ClN3O
Molecular Weight: 321.85
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms from Alternative Forms(9): Clamoxyquin dihydrochloride | Clamoxyquin hcl | Clamoxyquin hydrochloride | Clamoxyquine hydrochloride | CI-433 | CN-17,900-2B | CN-17900-2B | NSC-20246 | PAA-3854
Canonical SMILES: CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O
Standard InChI: InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3
Standard InChI Key: HOFHLRCDGWSLHX-UHFFFAOYSA-N
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: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 321.85 | Molecular Weight (Monoisotopic): 321.1608 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 48.39 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.97 | CX Basic pKa: 10.30 | CX LogP: 1.59 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.15 |
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):