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ID: ALA466436
Max Phase: Preclinical
Molecular Formula: C19H21ClN4O2S
Molecular Weight: 404.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1C(=O)C(=O)N(CCCNc2ccnc3cc(Cl)ccc23)C1=S
Standard InChI: InChI=1S/C19H21ClN4O2S/c1-2-3-10-23-17(25)18(26)24(19(23)27)11-4-8-21-15-7-9-22-16-12-13(20)5-6-14(15)16/h5-7,9,12H,2-4,8,10-11H2,1H3,(H,21,22)
Standard InChI Key: ISJMGIQVVVCJEY-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Histidine-rich protein 528 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 404.92 | Molecular Weight (Monoisotopic): 404.1074 | AlogP: 3.45 | #Rotatable Bonds: 8 |
| 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: 3.55 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.40 |
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):