| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3138492
Max Phase: Preclinical
Molecular Formula: C26H45NO7S
Molecular Weight: 515.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CC(O)C12C
Standard InChI: InChI=1S/C26H45NO7S/c1-15(4-7-24(31)27-10-11-35(32,33)34)18-5-6-19-17-13-22(29)21-12-16(28)8-9-25(21,2)20(17)14-23(30)26(18,19)3/h15-23,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)
Standard InChI Key: LEFLGJRDTMIQGB-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 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: 515.71 | Molecular Weight (Monoisotopic): 515.2917 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.16 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.84 | CX Basic pKa: | CX LogP: -0.16 | CX LogD: -1.46 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: 2.13 |
References
| 1. Yu BZ, Kaimal R, Bai S, El Sayed KA, Tatulian SA, Apitz RJ, Jain MK, Deng R, Berg OG.. (2009) Effect of guggulsterone and cembranoids of Commiphora mukul on pancreatic phospholipase A(2): role in hypocholesterolemia., 72 (1): [PMID:19102680] [10.1021/np8004453] |
Source
Source(1):