ID: ALA3634704
Chembl Id: CHEMBL3634704
PubChem CID: 122196303
Max Phase: Preclinical
Molecular Formula: C22H18FN7
Molecular Weight: 399.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(F)c(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
Standard InChI: InChI=1S/C22H18FN7/c1-14-7-9-17(23)21(27-14)22-20(15-8-10-19-25-13-26-30(19)12-15)28-18(29-22)11-24-16-5-3-2-4-6-16/h2-10,12-13,24H,11H2,1H3,(H,28,29)
Standard InChI Key: RRDBKKJRGDARIV-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 |
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| Molecular Weight: 399.43 | Molecular Weight (Monoisotopic): 399.1608 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: 3.98 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.67 |
| 1. Krishnaiah M, Jin CH, Sheen YY, Kim DK.. (2015) Synthesis and biological evaluation of 5-(fluoro-substituted-6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)imidazoles as inhibitors of transforming growth factor-β type I receptor kinase., 25 (22): [PMID:26483198] [10.1016/j.bmcl.2015.09.058] |
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