| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA568875
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O
Molecular Weight: 382.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C21H23ClN4O/c1-14-6-5-7-17(12-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-16-10-8-15(22)9-11-16/h5-13H,1-4H3,(H2,23,24,27)
Standard InChI Key: RYCUVZMYBSSMAE-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 alpha 12866 Activities
c-Jun N-terminal kinase 2 4655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Discoidin domain-containing receptor 2 2199 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 382.89 | Molecular Weight (Monoisotopic): 382.1560 | AlogP: 5.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 1.90 | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -2.24 |
References
| 1. Klüter S, Grütter C, Naqvi T, Rabiller M, Simard JR, Pawar V, Getlik M, Rauh D.. (2010) Displacement assay for the detection of stabilizers of inactive kinase conformations., 53 (1): [PMID:19928858] [10.1021/jm901297e] |
| 2. Richters A, Nguyen HD, Phan T, Simard JR, Grütter C, Engel J, Rauh D.. (2014) Identification of type II and III DDR2 inhibitors., 57 (10): [PMID:24754677] [10.1021/jm500167q] |
| 3. (2016) 7 (7): [10.1039/C6MD00262E] |
Source
Source(1):