| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA425722
Max Phase: Preclinical
Molecular Formula: C21H16ClN5S
Molecular Weight: 405.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccc(Cl)c2)n1
Standard InChI: InChI=1S/C21H16ClN5S/c22-15-5-3-4-14(12-15)8-10-24-21-25-11-9-17(27-21)16(13-23)20-26-18-6-1-2-7-19(18)28-20/h1-7,9,11-12,26H,8,10H2,(H,24,25,27)/b20-16+
Standard InChI Key: IRJZMMMMXQUTQV-CAPFRKAQSA-N
Associated Targets(non-human)
c-Jun N-terminal kinase 3 129 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: 405.91 | Molecular Weight (Monoisotopic): 405.0815 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 2.59 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.46 |
References
| 1. Gaillard P, Jeanclaude-Etter I, Ardissone V, Arkinstall S, Cambet Y, Camps M, Chabert C, Church D, Cirillo R, Gretener D, Halazy S, Nichols A, Szyndralewiez C, Vitte PA, Gotteland JP.. (2005) Design and synthesis of the first generation of novel potent, selective, and in vivo active (benzothiazol-2-yl)acetonitrile inhibitors of the c-Jun N-terminal kinase., 48 (14): [PMID:15999997] [10.1021/jm0310986] |
Source
Source(1):