ID: ALA5289941
Chembl Id: CHEMBL5289941
Max Phase: Preclinical
Molecular Formula: C23H25F3N6O4S
Molecular Weight: 538.55
Associated Items:
Canonical SMILES: O=C(Nc1cccc(C2(C(F)(F)F)N=N2)c1)c1ccc(NS(=O)(=O)CCO)nc1N1CCC2(CC1)CC2
Standard InChI: InChI=1S/C23H25F3N6O4S/c24-23(25,26)22(30-31-22)15-2-1-3-16(14-15)27-20(34)17-4-5-18(29-37(35,36)13-12-33)28-19(17)32-10-8-21(6-7-21)9-11-32/h1-5,14,33H,6-13H2,(H,27,34)(H,28,29)
Standard InChI Key: ZREOMQHKSUZDBU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 538.55 | Molecular Weight (Monoisotopic): 538.1610 | AlogP: 3.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.84 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -1.01 |
| 1. Tamayo NA, Bourbeau MP, Allen JR, Ashton KS, Chen JJ, Kaller MR, Nguyen TT, Nishimura N, Pettus LH, Walton M, Belmontes B, Moriguchi J, Chen K, McCarter JD, Hanestad K, Chung G, Ninniri MSS, Sun J, Poppe L, Spahr C, Hui J, Jia L, Wu T, Dahal UP, Edson KZ, Payton M.. (2022) Targeting the Mitotic Kinesin KIF18A in Chromosomally Unstable Cancers: Hit Optimization Toward an In Vivo Chemical Probe., 65 (6.0): [PMID:35286090] [10.1021/acs.jmedchem.1c02030] |
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