| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202097
Max Phase: Preclinical
Molecular Formula: C27H23NO12S
Molecular Weight: 495.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SJ000175705
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)C(=O)Oc1cc2oc(C(=O)OCC)c(-c3nc4ccccc4s3)c(=O)c2cc1CC.O=C(O)C(=O)O
Standard InChI: InChI=1S/C25H21NO8S.C2H2O4/c1-4-13-11-14-17(12-16(13)34-25(30)24(29)32-6-3)33-21(23(28)31-5-2)19(20(14)27)22-26-15-9-7-8-10-18(15)35-22;3-1(4)2(5)6/h7-12H,4-6H2,1-3H3;(H,3,4)(H,5,6)
Standard InChI Key: YGNVKRXTVOIPJR-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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: 495.51 | Molecular Weight (Monoisotopic): 495.0988 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.00 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.66 |
References
| 1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK.. (2010) Chemical genetics of Plasmodium falciparum., 465 (7296): [PMID:20485428] [10.1038/nature09099] |
Source
Source(1):