| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562782
Max Phase: Preclinical
Molecular Formula: C27H39N3O3
Molecular Weight: 453.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(OC)cc1
Standard InChI: InChI=1S/C27H39N3O3/c1-3-4-5-6-7-11-20-30(21-18-26(31)28-23-12-9-8-10-13-23)22-19-27(32)29-24-14-16-25(33-2)17-15-24/h8-10,12-17H,3-7,11,18-22H2,1-2H3,(H,28,31)(H,29,32)
Standard InChI Key: CNBFLWHGRRPOQD-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: 453.63 | Molecular Weight (Monoisotopic): 453.2991 | AlogP: 5.72 | #Rotatable Bonds: 16 |
| Polar Surface Area: 70.67 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 5.43 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -0.84 |
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):