| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548992
Max Phase: Preclinical
Molecular Formula: C26H36FN3O2
Molecular Weight: 441.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1F
Standard InChI: InChI=1S/C26H36FN3O2/c1-2-3-4-5-6-12-19-30(20-17-25(31)28-22-13-8-7-9-14-22)21-18-26(32)29-24-16-11-10-15-23(24)27/h7-11,13-16H,2-6,12,17-21H2,1H3,(H,28,31)(H,29,32)
Standard InChI Key: DWTPLBSTTUBWET-UHFFFAOYSA-N
Associated Targets(Human)
Isoprenylcysteine carboxyl methyltransferase 596 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 441.59 | Molecular Weight (Monoisotopic): 441.2792 | AlogP: 5.85 | #Rotatable Bonds: 15 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 9.80 | CX LogP: 5.73 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.31 |
References
| 1. Marín-Ramos NI, Balabasquer M, Ortega-Nogales FJ, Torrecillas IR, Gil-Ordóñez A, Marcos-Ramiro B, Aguilar-Garrido P, Cushman I, Romero A, Medrano FJ, Gajate C, Mollinedo F, Philips MR, Campillo M, Gallardo M, Martín-Fontecha M, López-Rodríguez ML, Ortega-Gutiérrez S.. (2019) A Potent Isoprenylcysteine Carboxylmethyltransferase (ICMT) Inhibitor Improves Survival in Ras-Driven Acute Myeloid Leukemia., 62 (13): [PMID:31181882] [10.1021/acs.jmedchem.9b00145] |
Source
Source(1):