| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2070614
Max Phase: Preclinical
Molecular Formula: C22H21N7O2S
Molecular Weight: 447.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
Standard InChI: InChI=1S/C22H21N7O2S/c1-12-7-14(31-4)8-13(2)19(12)16-9-15(18-11-26-22(32-18)29-21(30)23-3)27-20(28-16)17-10-24-5-6-25-17/h5-11H,1-4H3,(H2,23,26,29,30)
Standard InChI Key: ZEMLGPJIQJHESM-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 Activities
LIM domain kinase 2 949 Activities
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Dual specificity testis-specific protein kinase 1 550 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dual specificity testis-specific protein kinase 2 172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 447.52 | Molecular Weight (Monoisotopic): 447.1477 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 0.07 | CX LogP: 3.68 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.44 |
References
| 1. He L, Seitz SP, Trainor GL, Tortolani D, Vaccaro W, Poss M, Tarby CM, Tokarski JS, Penhallow B, Hung CY, Attar R, Lin TA.. (2012) Modulation of cofilin phosphorylation by inhibition of the Lim family kinases., 22 (18): [PMID:22902653] [10.1016/j.bmcl.2012.07.002] |
Source
Source(1):