| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3813936
Max Phase: Preclinical
Molecular Formula: C19H19N3
Molecular Weight: 289.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
Standard InChI: InChI=1S/C19H19N3/c1-14-2-6-16(7-3-14)18-19(17-8-10-20-11-9-17)22(13-21-18)12-15-4-5-15/h2-3,6-11,13,15H,4-5,12H2,1H3
Standard InChI Key: WHUWKNHDIBNFLZ-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 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: 289.38 | Molecular Weight (Monoisotopic): 289.1579 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 3.76 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -1.18 |
References
| 1. Schneider P, Schneider G.. (2016) De Novo Design at the Edge of Chaos., 59 (9): [PMID:26881908] [10.1021/acs.jmedchem.5b01849] |
Source
Source(1):