| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984337
Max Phase: Preclinical
Molecular Formula: C23H25N7O
Molecular Weight: 415.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCCCC1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
Standard InChI: InChI=1S/C23H25N7O/c31-23(24-9-12-30-10-2-1-3-11-30)18-6-4-5-16(13-18)21-19-14-17(22-25-15-26-29-22)7-8-20(19)27-28-21/h4-8,13-15H,1-3,9-12H2,(H,24,31)(H,27,28)(H,25,26,29)
Standard InChI Key: ZZFQRNTYSZXOBJ-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 2 4655 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: 415.50 | Molecular Weight (Monoisotopic): 415.2121 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.52 | CX Basic pKa: 8.16 | CX LogP: 3.22 | CX LogD: 2.37 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.80 |
References
| 1. (2002) Indazole derivatives as JNK inhibitors and compositions and methods related thereto, |
Source
Source(1):