| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532775
Max Phase: Preclinical
Molecular Formula: C27H36F3N3O2
Molecular Weight: 491.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C27H36F3N3O2/c1-2-3-4-5-6-12-19-33(20-17-25(34)31-22-13-8-7-9-14-22)21-18-26(35)32-24-16-11-10-15-23(24)27(28,29)30/h7-11,13-16H,2-6,12,17-21H2,1H3,(H,31,34)(H,32,35)
Standard InChI Key: HWWSPBADQAJXFE-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: 491.60 | Molecular Weight (Monoisotopic): 491.2760 | AlogP: 6.73 | #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: 12.78 | CX Basic pKa: 9.81 | CX LogP: 6.47 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.25 |
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):