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ID: ALA3426305
Max Phase: Preclinical
Molecular Formula: C25H31N5O2S
Molecular Weight: 465.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1
Standard InChI: InChI=1S/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/m1/s1
Standard InChI Key: TVHDLBOMEGOWNE-SINBQTRASA-N
Associated Targets(Human)
ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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Hepatocyte (2737 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
MDCK (10148 Activities)
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Mus musculus (284745 Activities)
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Plasma (6361 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: 465.62 | Molecular Weight (Monoisotopic): 465.2198 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 1.30 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -0.88 |
References
| 1. Burch JD, Barrett K, Chen Y, DeVoss J, Eigenbrot C, Goldsmith R, Ismaili MH, Lau K, Lin Z, Ortwine DF, Zarrin AA, McEwan PA, Barker JJ, Ellebrandt C, Kordt D, Stein DB, Wang X, Chen Y, Hu B, Xu X, Yuen PW, Zhang Y, Pei Z.. (2015) Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo., 58 (9): [PMID:25844760] [10.1021/jm501998m] |
| 2. Burch JD, Barrett K, Chen Y, DeVoss J, Eigenbrot C, Goldsmith R, Ismaili MH, Lau K, Lin Z, Ortwine DF, Zarrin AA, McEwan PA, Barker JJ, Ellebrandt C, Kordt D, Stein DB, Wang X, Chen Y, Hu B, Xu X, Yuen PW, Zhang Y, Pei Z.. (2015) Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo., 58 (9): [PMID:25844760] [10.1021/jm501998m] |
Source
Source(1):