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ID: ALA512253
Max Phase: Preclinical
Molecular Formula: C18H19ClN4O2S
Molecular Weight: 390.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1C(=O)C(=O)N(CCNc2ccnc3cc(Cl)ccc23)C1=S
Standard InChI: InChI=1S/C18H19ClN4O2S/c1-2-3-9-22-16(24)17(25)23(18(22)26)10-8-21-14-6-7-20-15-11-12(19)4-5-13(14)15/h4-7,11H,2-3,8-10H2,1H3,(H,20,21)
Standard InChI Key: JQRMDVKJKQADQD-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: 390.90 | Molecular Weight (Monoisotopic): 390.0917 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| 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: 3.49 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.49 |
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):