| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MMV1802280
ID: ALA5311009
Chembl Id: CHEMBL5311009
Max Phase: Preclinical
Molecular Formula: C16H17N5O2S2
Molecular Weight: 375.48
Associated Items:
Names and Identifiers
Canonical SMILES: CNc1nc(C)c(-c2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)s1
Standard InChI: InChI=1S/C16H17N5O2S2/c1-10-14(24-16(17-2)19-10)13-7-8-18-15(21-13)20-11-5-4-6-12(9-11)25(3,22)23/h4-9H,1-3H3,(H,17,19)(H,18,20,21)
Standard InChI Key: BFQBIVCJNIEQPK-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
HepG2 (196354 Activities)
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 375.48 | Molecular Weight (Monoisotopic): 375.0824 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.87 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.18 | CX Basic pKa: 2.98 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -2.06 |
References
| 1. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR.. (2023) MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity., 14 (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369] |
Source
Source(1):