| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278028
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O3
Molecular Weight: 412.88
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNc2cc(Oc3cccc(NC(=O)CCl)c3)ncn2)cc1
Standard InChI: InChI=1S/C21H21ClN4O3/c1-28-17-7-5-15(6-8-17)9-10-23-19-12-21(25-14-24-19)29-18-4-2-3-16(11-18)26-20(27)13-22/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,27)(H,23,24,25)
Standard InChI Key: SLHFBBBJRZEFGU-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 412.88 | Molecular Weight (Monoisotopic): 412.1302 | AlogP: 4.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 4.75 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.42 |
References
| 1. Kim DR, Orr MJ, Kwong AJ, Deibler KK, Munshi HH, Bridges CS, Chen TJ, Zhang X, Lacorazza HD, Scheidt KA.. (2023) Rational Design of Highly Potent and Selective Covalent MAP2K7 Inhibitors., 14 (5): [PMID:37197477] [10.1021/acsmedchemlett.3c00029] |
Source
Source(1):