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ID: ALA466228
Max Phase: Preclinical
Molecular Formula: C20H14Cl2N4O2S
Molecular Weight: 445.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCNc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C20H14Cl2N4O2S/c21-12-5-6-13-15(7-8-23-16(13)11-12)24-9-10-25-18(27)19(28)26(20(25)29)17-4-2-1-3-14(17)22/h1-8,11H,9-10H2,(H,23,24)
Standard InChI Key: NPBDUBFUHRFPDY-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: 445.33 | Molecular Weight (Monoisotopic): 444.0215 | AlogP: 4.11 | #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: 4.43 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.65 |
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):