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ID: ALA213423
Max Phase: Preclinical
Molecular Formula: C18H13F3N4O
Molecular Weight: 358.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
Standard InChI: InChI=1S/C18H13F3N4O/c1-9(2)18-24-23-15-4-3-10(7-25(15)18)17-16(22-8-26-17)11-5-13(20)14(21)6-12(11)19/h3-9H,1-2H3
Standard InChI Key: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
Cyclin-dependent kinase 2 9050 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Casein kinase II 1406 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Rho-associated protein kinase 2 6206 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Ribosomal protein S6 kinase (P70S6K) 90 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Protein kinase C alpha 5923 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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c-Jun N-terminal kinase, JNK 688 Activities
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MAP kinase ERK2 25055 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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MAP kinase p38 gamma 2776 Activities
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MAP kinase p38 delta 2605 Activities
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Monocyte 474 Activities
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Homo sapiens 32628 Activities
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MAP kinase p38 alpha 12866 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
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Properties
| Molecular Weight: 358.32 | Molecular Weight (Monoisotopic): 358.1041 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.54 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.53 |
References
| 1. McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.. (2006) Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development., 16 (16): [PMID:16759861] [10.1016/j.bmcl.2006.05.056] |
Source
Source(1):