| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3219984
Max Phase: Preclinical
Molecular Formula: C23H38O2S
Molecular Weight: 378.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C23H38O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-26-18-23(24)25-6/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16+
Standard InChI Key: LNAPXIZDCATOAK-VOLDSXALSA-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: 378.62 | Molecular Weight (Monoisotopic): 378.2593 | AlogP: 7.04 | #Rotatable Bonds: 13 |
| 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: 6.77 | CX LogD: 6.77 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.20 | Np Likeness Score: 0.69 |
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):