ID: ALA2017459
Chembl Id: CHEMBL2017459
PubChem CID: 70695898
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O2
Molecular Weight: 409.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
Standard InChI: InChI=1S/C23H24ClN3O2/c1-2-27(20-9-7-19(8-10-20)26-15-13-25-14-16-26)23(28)22-12-11-21(29-22)17-3-5-18(24)6-4-17/h3-12,25H,2,13-16H2,1H3
Standard InChI Key: ZQXYAXCRCBTDIH-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: 409.92 | Molecular Weight (Monoisotopic): 409.1557 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 4.09 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.68 |
| 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] |
| 2. Xiao D, Palani A, Huang X, Sofolarides M, Zhou W, Chen X, Aslanian R, Guo Z, Fossetta J, Tian F, Trivedi P, Spacciapoli P, Whitehurst CE, Lundell D.. (2013) Conformation constraint of anilides enabling the discovery of tricyclic lactams as potent MK2 non-ATP competitive inhibitors., 23 (11): [PMID:23602398] [10.1016/j.bmcl.2013.03.109] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
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