| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413141
Max Phase: Preclinical
Molecular Formula: C25H24Cl2FN3OS
Molecular Weight: 504.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc2cc(C(=O)N(CCN(C)C)Cc3ccc(Cl)c(Cl)c3)n(-c3ccc(F)cc3)c12
Standard InChI: InChI=1S/C25H24Cl2FN3OS/c1-16-15-33-23-13-22(31(24(16)23)19-7-5-18(28)6-8-19)25(32)30(11-10-29(2)3)14-17-4-9-20(26)21(27)12-17/h4-9,12-13,15H,10-11,14H2,1-3H3
Standard InChI Key: RIJBMUMGXUEGRW-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: 504.46 | Molecular Weight (Monoisotopic): 503.1001 | AlogP: 6.65 | #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: 6.67 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.91 |
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):