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ID: ALA4293287
Max Phase: Preclinical
Molecular Formula: C19H24N4O3S
Molecular Weight: 388.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Standard InChI: InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
Standard InChI Key: LHPFRDAGGDMRMZ-UHFFFAOYSA-N
Associated Targets(Human)
RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)
KCNH2 Tclin HERG (29587 Activities)
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ABL2 Tchem Tyrosine-protein kinase ABL2 (1851 Activities)
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MAP3K20 Tchem Mixed lineage kinase 7 (1473 Activities)
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PTK6 Tchem Tyrosine-protein kinase BRK (2605 Activities)
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FRK Tchem Tyrosine-protein kinase FRK (2284 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 Activities)
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Ripk2 Receptor-interacting serine/threonine-protein kinase 2 (6 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: 388.49 | Molecular Weight (Monoisotopic): 388.1569 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.90 | CX LogP: 3.38 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.10 |
References
| 1. Haile PA, Casillas LN, Bury MJ, Mehlmann JF, Singhaus R, Charnley AK, Hughes TV, DeMartino MP, Wang GZ, Romano JJ, Dong X, Plotnikov NV, Lakdawala AS, Convery MA, Votta BJ, Lipshutz DB, Desai BM, Swift B, Capriotti CA, Berger SB, Mahajan MK, Reilly MA, Rivera EJ, Sun HH, Nagilla R, LePage C, Ouellette MT, Totoritis RD, Donovan BT, Brown BS, Chaudhary KW, Gough PJ, Bertin J, Marquis RW.. (2018) Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel., 9 (10): [PMID:30344914] [10.1021/acsmedchemlett.8b00344] |
Source
Source(1):