| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3219980
Max Phase: Preclinical
Molecular Formula: C18H28F2O2S
Molecular Weight: 346.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(F)(F)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C18H28F2O2S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-23-18(19,20)17(21)22-5/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
Standard InChI Key: WMOCMAMVRUKOMI-NCZFFCEISA-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: 346.48 | Molecular Weight (Monoisotopic): 346.1778 | AlogP: 5.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: 0.91 |
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):