| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1173057
Max Phase: Preclinical
Molecular Formula: C27H42O4
Molecular Weight: 430.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CO)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-22,24-25,28,31H,5-12,14-15H2,1-4H3/t16?,17-,20-,21+,22+,24-,25+,26+,27+/m1/s1
Standard InChI Key: HOQRRDCNLLTOEP-FHUFBSQRSA-N
Associated Targets(non-human)
Plasmodium vivax 152 Activities
Molecule Features
| Natural Product: Yes | 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: 430.63 | Molecular Weight (Monoisotopic): 430.3083 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: 2.51 |
References
| 1. Kaur K, Jain M, Kaur T, Jain R.. (2009) Antimalarials from nature., 17 (9): [PMID:19299148] [10.1016/j.bmc.2009.02.050] |
Source
Source(1):