| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750775
Max Phase: Preclinical
Molecular Formula: C26H33F2N5O4S
Molecular Weight: 549.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccnc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
Standard InChI: InChI=1S/C26H33F2N5O4S/c27-26(28)8-13-33(14-9-26)23-18-19(3-10-29-23)30-24(35)21-2-1-20(31-38(36,37)16-15-34)17-22(21)32-11-6-25(4-5-25)7-12-32/h1-3,10,17-18,31,34H,4-9,11-16H2,(H,29,30,35)
Standard InChI Key: APYGLDGMCNWDQE-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein KIF18A 889 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 549.64 | Molecular Weight (Monoisotopic): 549.2221 | AlogP: 3.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.87 | CX Basic pKa: 6.89 | CX LogP: 2.22 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.46 | Np Likeness Score: -1.37 |
References
| 1. Sabnis RW.. (2020) Novel KIF18A Inhibitors for Treating Cancer., 11 (12): [PMID:33335656] [10.1021/acsmedchemlett.0c00592] |
| 2. (2020) Kif18a inhibitors, |
Source
Source(2):