| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435015
Max Phase: Preclinical
Molecular Formula: C23H22N4O5
Molecular Weight: 434.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc2c(c1)NC(=O)CO2)[n+]1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C23H22N4O5/c1-4-31-23(30)16(13-24)12-19(27-9-7-17(8-10-27)26(2)3)22(29)15-5-6-20-18(11-15)25-21(28)14-32-20/h5-12H,4,14H2,1-3H3,(H,25,28)/b16-12+
Standard InChI Key: IQZLGJNQTDLYEY-FOWTUZBSSA-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: 434.45 | Molecular Weight (Monoisotopic): 434.1590 | AlogP: 1.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: | CX LogP: -2.15 | CX LogD: -2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.18 | Np Likeness Score: -0.81 |
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):