| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413144
Max Phase: Preclinical
Molecular Formula: C25H21Cl2F4N3OS
Molecular Weight: 558.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(C(F)(F)F)c2n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C25H21Cl2F4N3OS/c1-32(2)9-10-33(13-15-3-8-19(26)20(27)11-15)24(35)21-12-22-23(18(14-36-22)25(29,30)31)34(21)17-6-4-16(28)5-7-17/h3-8,11-12,14H,9-10,13H2,1-2H3
Standard InChI Key: NAUIRPNTTXLCCK-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: 558.43 | Molecular Weight (Monoisotopic): 557.0719 | AlogP: 7.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 28.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: 7.03 | CX LogD: 5.93 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.88 |
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):