| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779888
Max Phase: Preclinical
Molecular Formula: C27H35F2N5O4S
Molecular Weight: 563.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)n1
Standard InChI: InChI=1S/C27H35F2N5O4S/c1-18-16-23(31-24(30-18)19-4-6-27(28,29)7-5-19)32-25(36)21-3-2-20(33-39(37,38)15-14-35)17-22(21)34-12-10-26(8-9-26)11-13-34/h2-3,16-17,19,33,35H,4-15H2,1H3,(H,30,31,32,36)
Standard InChI Key: PRRASGDTJZCMFH-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: 563.67 | Molecular Weight (Monoisotopic): 563.2378 | AlogP: 4.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 4.37 | CX LogP: 3.25 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.43 | Np Likeness Score: -1.20 |
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):