| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3219981
Max Phase: Preclinical
Molecular Formula: C17H28F2OS
Molecular Weight: 318.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(F)(F)CO
Standard InChI: InChI=1S/C17H28F2OS/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17(18,19)13-20/h7,9,11,20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+
Standard InChI Key: NJICZKNETDTFNP-XGGJEREUSA-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: 318.47 | Molecular Weight (Monoisotopic): 318.1829 | AlogP: 5.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: 1.03 |
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):