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ID: ALA2087966
Max Phase: Preclinical
Molecular Formula: C22H17FN6S
Molecular Weight: 416.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(NCc3cccc(F)c3)sc2-c2ccc3ncnn3c2)n1
Standard InChI: InChI=1S/C22H17FN6S/c1-14-4-2-7-18(27-14)20-21(16-8-9-19-25-13-26-29(19)12-16)30-22(28-20)24-11-15-5-3-6-17(23)10-15/h2-10,12-13H,11H2,1H3,(H,24,28)
Standard InChI Key: XETRNBBNUVDOJG-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 alpha 12866 Activities
TGF-beta receptor type I 3786 Activities
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Associated Targets(non-human)
TGF-beta receptor type-1 52 Activities
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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: 416.49 | Molecular Weight (Monoisotopic): 416.1219 | AlogP: 4.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.44 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -2.05 |
References
| 1. Krishnaiah M, Jin CH, Sreenu D, Subrahmanyam VB, Rao KS, Son DH, Park HJ, Kim SW, Sheen YY, Kim DK.. (2012) Synthesis and biological evaluation of 2-benzylamino-4(5)-(6-methylpyridin-2-yl)-5(4)-([1,2,4]triazolo[1,5-a]-pyridin-6-yl)thiazoles as transforming growth factor-β type 1 receptor kinase inhibitors., 57 [PMID:23047226] [10.1016/j.ejmech.2012.09.011] |
Source
Source(1):