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ID: ALA3355737
Max Phase: Preclinical
Molecular Formula: C25H31N5O3S
Molecular Weight: 481.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
Standard InChI: InChI=1S/C25H31N5O3S/c31-19-12-10-18(11-13-19)26-23-14-21(34(32,33)20-8-2-1-3-9-20)15-24(27-23)28-25-16-22(29-30-25)17-6-4-5-7-17/h1-3,8-9,14-19,31H,4-7,10-13H2,(H3,26,27,28,29,30)/t18-,19-
Standard InChI Key: DOBZFSQNBHNUFD-WGSAOQKQSA-N
Associated Targets(Human)
ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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Liver microsome (8277 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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MUSK Tchem Muscle, skeletal receptor tyrosine protein kinase (1511 Activities)
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Associated Targets(non-human)
MDCK (10148 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
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Mechanisms of Action
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Properties
| Molecular Weight: 481.62 | Molecular Weight (Monoisotopic): 481.2148 | AlogP: 4.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 3.19 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.93 |
References
| 1. Trani G, Barker JJ, Bromidge SM, Brookfield FA, Burch JD, Chen Y, Eigenbrot C, Heifetz A, Ismaili MH, Johnson A, Krülle TM, MacKinnon CH, Maghames R, McEwan PA, Montalbetti CA, Ortwine DF, Pérez-Fuertes Y, Vaidya DG, Wang X, Zarrin AA, Pei Z.. (2014) Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK)., 24 (24): [PMID:25455497] [10.1016/j.bmcl.2014.10.020] |
Source
Source(1):