ID: ALA5275650
Chembl Id: CHEMBL5275650
Max Phase: Preclinical
Molecular Formula: C17H17N5S
Molecular Weight: 323.43
Associated Items:
Canonical SMILES: c1ccc(-c2nc(CNc3nccc(NC4CC4)n3)cs2)cc1
Standard InChI: InChI=1S/C17H17N5S/c1-2-4-12(5-3-1)16-21-14(11-23-16)10-19-17-18-9-8-15(22-17)20-13-6-7-13/h1-5,8-9,11,13H,6-7,10H2,(H2,18,19,20,22)
Standard InChI Key: KUTNRROCOWVKIM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 323.43 | Molecular Weight (Monoisotopic): 323.1205 | AlogP: 3.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.15 | CX LogP: 3.22 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -2.01 |
| 1. Zhao W, Sun X, Shi L, Cai SZ, Ma ZR.. (2022) Discovery of novel analogs of KHS101 as transforming acidic coiled coil containing protein 3 (TACC3) inhibitors for the treatment of glioblastoma., 244 [PMID:36332551] [10.1016/j.ejmech.2022.114874] |
Source(1):
