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ID: ALA4065693
Max Phase: Preclinical
Molecular Formula: C22H21N5O2
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1
Standard InChI: InChI=1S/C22H21N5O2/c1-2-21(28)27-17-10-6-7-15(11-17)13-24-19-12-20(25-14-18(19)22(23)29)26-16-8-4-3-5-9-16/h2-12,14H,1,13H2,(H2,23,29)(H,27,28)(H2,24,25,26)
Standard InChI Key: SAOLOOUJAPMGFO-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK1 8569 Activities
Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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JAK3/JAK1 270 Activities
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Blood 2950 Activities
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JAK1/TYK2 259 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Bone morphogenetic protein receptor type-2 640 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Dual specificity protein kinase TTK 2978 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 387.44 | Molecular Weight (Monoisotopic): 387.1695 | AlogP: 3.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 3.48 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.11 |
References
| 1. Kempson J, Ovalle D, Guo J, Wrobleski ST, Lin S, Spergel SH, Duan JJ, Jiang B, Lu Z, Das J, Yang BV, Hynes J, Wu H, Tokarski J, Sack JS, Khan J, Schieven G, Blatt Y, Chaudhry C, Salter-Cid LM, Fura A, Barrish JC, Carter PH, Pitts WJ.. (2017) Discovery of highly potent, selective, covalent inhibitors of JAK3., 27 (20): [PMID:28927786] [10.1016/j.bmcl.2017.09.023] |
Source
Source(1):