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ID: ALA4161327
Max Phase: Preclinical
Molecular Formula: C17H19FN4O3S
Molecular Weight: 378.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)C
Standard InChI: InChI=1S/C17H19FN4O3S/c1-4-25-13-7-17-20-8-12(11-5-15(18)21-16(19)6-11)22(17)9-14(13)26(23,24)10(2)3/h5-10H,4H2,1-3H3,(H2,19,21)
Standard InChI Key: HPUKBGYQQFKRJY-UHFFFAOYSA-N
Associated Targets(Human)
RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)
RPS6KA3 Tchem Ribosomal protein S6 kinase (115 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 Activities)
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Ripk2 Receptor-interacting serine/threonine-protein kinase 2 (5 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: 378.43 | Molecular Weight (Monoisotopic): 378.1162 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.15 |
References
| 1. He X, Da Ros S, Nelson J, Zhu X, Jiang T, Okram B, Jiang S, Michellys PY, Iskandar M, Espinola S, Jia Y, Bursulaya B, Kreusch A, Gao MY, Spraggon G, Baaten J, Clemmer L, Meeusen S, Huang D, Hill R, Nguyen-Tran V, Fathman J, Liu B, Tuntland T, Gordon P, Hollenbeck T, Ng K, Shi J, Bordone L, Liu H.. (2017) Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases., 8 (10): [PMID:29057049] [10.1021/acsmedchemlett.7b00258] |
Source
Source(1):