| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA235343
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S
Molecular Weight: 375.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N=C(N[C@H](CO)c2ccccc2)S/C1=C\c1ccc2ncccc2c1
Standard InChI: InChI=1S/C21H17N3O2S/c25-13-18(15-5-2-1-3-6-15)23-21-24-20(26)19(27-21)12-14-8-9-17-16(11-14)7-4-10-22-17/h1-12,18,25H,13H2,(H,23,24,26)/b19-12-/t18-/m1/s1
Standard InChI Key: CYEVBLXFLGQSPY-GEBKJHSDSA-N
Associated Targets(non-human)
Sensor protein kinase WalK 11 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 375.45 | Molecular Weight (Monoisotopic): 375.1041 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.12 |
References
| 1. Chen S, Chen L, Le NT, Zhao C, Sidduri A, Lou JP, Michoud C, Portland L, Jackson N, Liu JJ, Konzelmann F, Chi F, Tovar C, Xiang Q, Chen Y, Wen Y, Vassilev LT.. (2007) Synthesis and activity of quinolinyl-methylene-thiazolinones as potent and selective cyclin-dependent kinase 1 inhibitors., 17 (8): [PMID:17303421] [10.1016/j.bmcl.2007.01.081] |
| 2. Wilke KE, Fihn CA, Carlson EE.. (2018) Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition., 26 (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047] |
Source
Source(1):