ID: ALA2017619
Chembl Id: CHEMBL2017619
Cas Number: 1314118-93-8
PubChem CID: 70689597
Max Phase: Preclinical
Molecular Formula: C27H25ClN4O2
Molecular Weight: 472.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccncc1)c1ccc(N2CCNCC2)cc1
Standard InChI: InChI=1S/C27H25ClN4O2/c28-22-3-1-21(2-4-22)25-9-10-26(34-25)27(33)32(19-20-11-13-29-14-12-20)24-7-5-23(6-8-24)31-17-15-30-16-18-31/h1-14,30H,15-19H2
Standard InChI Key: MTGHRYOPMOQODT-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 472.98 | Molecular Weight (Monoisotopic): 472.1666 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.61 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 4.24 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.60 |
| 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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