| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3219985
Max Phase: Preclinical
Molecular Formula: C12H20O2S
Molecular Weight: 228.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CSCC(=O)O
Standard InChI: InChI=1S/C12H20O2S/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+
Standard InChI Key: LVQFBSCMGBXDGN-YRNVUSSQSA-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: 228.36 | Molecular Weight (Monoisotopic): 228.1184 | AlogP: 3.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.61 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 0.59 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: 1.17 |
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):