| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4545983
Max Phase: Preclinical
Molecular Formula: C21H35N3O2
Molecular Weight: 361.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(CCC(=O)NC)CCC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C21H35N3O2/c1-3-4-5-6-7-11-16-24(17-14-20(25)22-2)18-15-21(26)23-19-12-9-8-10-13-19/h8-10,12-13H,3-7,11,14-18H2,1-2H3,(H,22,25)(H,23,26)
Standard InChI Key: LCKRNLPCOPVWFS-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: 361.53 | Molecular Weight (Monoisotopic): 361.2729 | AlogP: 3.81 | #Rotatable Bonds: 14 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 3.57 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.08 |
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):