ID: ALA2017460
Chembl Id: CHEMBL2017460
PubChem CID: 70691712
Max Phase: Preclinical
Molecular Formula: C24H26ClN3O2
Molecular Weight: 423.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
Standard InChI: InChI=1S/C24H26ClN3O2/c1-2-15-28(21-9-7-20(8-10-21)27-16-13-26-14-17-27)24(29)23-12-11-22(30-23)18-3-5-19(25)6-4-18/h3-12,26H,2,13-17H2,1H3
Standard InChI Key: KASPOQKBLGLGBP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 423.94 | Molecular Weight (Monoisotopic): 423.1714 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 4.61 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.63 |
| 1. Huang X, Shipps GW, Cheng CC, Spacciapoli P, Zhang X, McCoy MA, Wyss DF, Yang X, Achab A, Soucy K, Montavon DK, Murphy DM, Whitehurst CE.. (2011) Discovery and Hit-to-Lead Optimization of Non-ATP Competitive MK2 (MAPKAPK2) Inhibitors., 2 (8): [PMID:24900358] [10.1021/ml200113y] |
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