| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777759
Max Phase: Preclinical
Molecular Formula: C26H35N5O5S
Molecular Weight: 529.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)n2)CCO1
Standard InChI: InChI=1S/C26H35N5O5S/c1-19-18-31(14-16-36-19)24-4-2-3-23(28-24)29-25(33)21-6-5-20(37(34,35)27-11-15-32)17-22(21)30-12-9-26(7-8-26)10-13-30/h2-6,17,19,27,32H,7-16,18H2,1H3,(H,28,29,33)/t19-/m1/s1
Standard InChI Key: JWRMZCHFPHKPAS-LJQANCHMSA-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: 529.66 | Molecular Weight (Monoisotopic): 529.2359 | AlogP: 2.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 4.04 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -1.56 |
References
| 1. Sabnis RW. (2020) Novel KIF18A Inhibitors for Treating Cancer., 11 (11): [PMID:33214814] [10.1021/acsmedchemlett.0c00470] |
| 2. (2020) Kif18a inhibitors, |
Source
Source(2):