| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413136
Max Phase: Preclinical
Molecular Formula: C27H26Cl2FN3O2S
Molecular Weight: 546.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCn1c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(-c2ccc(F)cc2)c2cscc2c1=O
Standard InChI: InChI=1S/C27H26Cl2FN3O2S/c1-31(2)11-4-12-33-25(27(35)32(3)14-17-5-10-22(28)23(29)13-17)24(18-6-8-19(30)9-7-18)20-15-36-16-21(20)26(33)34/h5-10,13,15-16H,4,11-12,14H2,1-3H3
Standard InChI Key: AAZICRXDUWYMRN-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: 546.50 | Molecular Weight (Monoisotopic): 545.1107 | AlogP: 6.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.55 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 5.18 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.51 |
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):