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ID: ALA468137
Max Phase: Preclinical
Molecular Formula: C20H15ClN4O2S
Molecular Weight: 410.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)N(c2ccccc2)C(=S)N1CCNc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C20H15ClN4O2S/c21-13-6-7-15-16(8-9-22-17(15)12-13)23-10-11-24-18(26)19(27)25(20(24)28)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,22,23)
Standard InChI Key: YAHFHQVHKDRJPR-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Histidine-rich protein 528 Activities
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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 |
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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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Properties
| Molecular Weight: 410.89 | Molecular Weight (Monoisotopic): 410.0604 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 3.83 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.66 |
References
| 1. Sunduru N, Srivastava K, Rajakumar S, Puri SK, Saxena JK, Chauhan PM.. (2009) Synthesis of novel thiourea, thiazolidinedione and thioparabanic acid derivatives of 4-aminoquinoline as potent antimalarials., 19 (9): [PMID:19339178] [10.1016/j.bmcl.2009.03.026] |
Source
Source(1):