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ID: ALA466127
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N4O2S
Molecular Weight: 459.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCCNc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C21H16Cl2N4O2S/c22-13-6-7-14-16(8-10-25-17(14)12-13)24-9-3-11-26-19(28)20(29)27(21(26)30)18-5-2-1-4-15(18)23/h1-2,4-8,10,12H,3,9,11H2,(H,24,25)
Standard InChI Key: AWINNCKSWGRNDJ-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: 459.36 | Molecular Weight (Monoisotopic): 458.0371 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| 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: 7.31 | CX LogP: 4.49 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.60 |
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):