| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2062323
Max Phase: Preclinical
Molecular Formula: C39H41ClF2N4O8S
Molecular Weight: 649.21
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-141229 | TCMDC-141229
Synonyms from Alternative Forms(2):
Canonical SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C35H35ClF2N4O2S.C4H6O6/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38;5-1(3(7)8)2(6)4(9)10/h5-15,17-18H,3-4,16,19-23H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: KDXIVIIMBPIBHN-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Glucose transporter 14755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hexose transporter 1 14071 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucose transporter 14035 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 649.21 | Molecular Weight (Monoisotopic): 648.2137 | AlogP: 7.21 | #Rotatable Bonds: 13 |
| Polar Surface Area: 58.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 7.00 | CX LogD: 6.03 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: -1.75 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
Source
Source(2):