| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557668
Max Phase: Preclinical
Molecular Formula: C24H33N3O4
Molecular Weight: 427.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOCCOCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C24H33N3O4/c1-2-30-19-20-31-18-17-27(15-13-23(28)25-21-9-5-3-6-10-21)16-14-24(29)26-22-11-7-4-8-12-22/h3-12H,2,13-20H2,1H3,(H,25,28)(H,26,29)
Standard InChI Key: SFUIMBIDQPOBFC-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: 427.55 | Molecular Weight (Monoisotopic): 427.2471 | AlogP: 3.40 | #Rotatable Bonds: 15 |
| Polar Surface Area: 79.90 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 8.96 | CX LogP: 2.75 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.11 |
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):