| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413134
Max Phase: Preclinical
Molecular Formula: C24H19Cl2FN2O3S
Molecular Weight: 505.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2cscc2c(=O)n1CCO
Standard InChI: InChI=1S/C24H19Cl2FN2O3S/c1-28(11-14-2-7-19(25)20(26)10-14)24(32)22-21(15-3-5-16(27)6-4-15)17-12-33-13-18(17)23(31)29(22)8-9-30/h2-7,10,12-13,30H,8-9,11H2,1H3
Standard InChI Key: VTCORKXNZJLJSR-UHFFFAOYSA-N
Associated Targets(Human)
Centromere-associated protein E 102 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: 505.40 | Molecular Weight (Monoisotopic): 504.0477 | AlogP: 5.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.42 |
References
| 1. Hirayama T, Okaniwa M, Imada T, Ohashi A, Ohori M, Iwai K, Mori K, Kawamoto T, Yokota A, Tanaka T, Ishikawa T.. (2013) Synthetic studies of centromere-associated protein-E (CENP-E) inhibitors: 1.Exploration of fused bicyclic core scaffolds using electrostatic potential map., 21 (17): [PMID:23816042] [10.1016/j.bmc.2013.05.067] |
Source
Source(1):