| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3219975
Max Phase: Preclinical
Molecular Formula: C20H35NO2S
Molecular Weight: 353.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C20H35NO2S/c1-6-23-20(22)21-14-16-24-15-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,21,22)/b18-11+,19-13+
Standard InChI Key: ABBMATXNEBQOKJ-NWLVNBMCSA-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: 353.57 | Molecular Weight (Monoisotopic): 353.2389 | AlogP: 5.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: 0.45 |
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):