| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757053
Max Phase: Preclinical
Molecular Formula: C27H38N4O5S2
Molecular Weight: 562.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
Standard InChI: InChI=1S/C27H38N4O5S2/c1-19(2)37(33,34)29-21-9-10-23(24(18-21)31-15-13-27(11-12-27)14-16-31)25(32)28-20-7-6-8-22(17-20)38(35,36)30-26(3,4)5/h6-10,17-19,29-30H,11-16H2,1-5H3,(H,28,32)
Standard InChI Key: ISWYZMBRVMXXND-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: 562.76 | Molecular Weight (Monoisotopic): 562.2284 | AlogP: 4.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 4.17 | CX LogP: 3.48 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: -1.48 |
References
| 1. Sabnis RW.. (2021) Novel Amide Compounds as KIF18A Inhibitors for Treating Cancer., 12 (5.0): [PMID:34055211] [10.1021/acsmedchemlett.1c00206] |
| 2. (2021) Kif18a inhibitors, |
Source
Source(2):