| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435006
Max Phase: Preclinical
Molecular Formula: C21H20BrN3O3
Molecular Weight: 442.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Br)cc1)[n+]1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C21H20BrN3O3/c1-4-28-21(27)16(14-23)13-19(20(26)15-5-7-17(22)8-6-15)25-11-9-18(10-12-25)24(2)3/h5-13H,4H2,1-3H3/b16-13+
Standard InChI Key: JJVMBBUKNUEALG-DTQAZKPQSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 442.31 | Molecular Weight (Monoisotopic): 441.0688 | AlogP: 3.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.16 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.16 | Np Likeness Score: -0.70 |
References
| 1. Abuhaie CM, Ghinet A, Farce A, Dubois J, Rigo B, Bîcu E.. (2013) Synthesis and biological evaluation of a new series of N-ylides as protein farnesyltransferase inhibitors., 23 (21): [PMID:24054122] [10.1016/j.bmcl.2013.08.088] |
Source
Source(1):