| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3219982
Max Phase: Preclinical
Molecular Formula: C19H32O2S
Molecular Weight: 324.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CSCC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C19H32O2S/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-22-15-19(20)21-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+
Standard InChI Key: JOVGNXHZVRLZRA-OUBUNXTGSA-N
Associated Targets(Human)
Isoprenylcysteine carboxyl methyltransferase 596 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: 324.53 | Molecular Weight (Monoisotopic): 324.2123 | AlogP: 5.70 | #Rotatable Bonds: 11 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.28 | Np Likeness Score: 0.87 |
References
| 1. Majmudar JD, Morrison-Logue A, Song J, Hrycyna CA, Gibbs RA. (2012) Identification of a novel nanomolar inhibitor of hIcmt via a carboxylate replacement approach, 3 (9): [10.1039/C2MD20108A] |
Source
Source(1):