| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435014
Max Phase: Preclinical
Molecular Formula: C21H17N5O3
Molecular Weight: 387.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1
Standard InChI: InChI=1S/C21H17N5O3/c1-25(2)16-5-7-26(8-6-16)18(9-14(11-22)12-23)21(28)15-3-4-19-17(10-15)24-20(27)13-29-19/h3-10H,13H2,1-2H3,(H,24,27)
Standard InChI Key: WNPQTYSAFGYSGP-UHFFFAOYSA-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: 387.40 | Molecular Weight (Monoisotopic): 387.1331 | AlogP: 1.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: | CX LogP: -2.66 | CX LogD: -2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -0.85 |
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):