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ID: ALA4218073
Max Phase: Preclinical
Molecular Formula: C18H18FN5O3S
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ccn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
Standard InChI: InChI=1S/C18H18FN5O3S/c19-28(26,27)14-3-1-12(2-4-14)18(25)23-8-5-13(6-9-23)24-10-7-15-16(20)21-11-22-17(15)24/h1-4,7,10-11,13H,5-6,8-9H2,(H2,20,21,22)
Standard InChI Key: STSQSRRMLHZFPL-UHFFFAOYSA-N
Associated Targets(Human)
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CAMK4 Tbio CaM kinase IV (2116 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CSNK1A1 Tchem Casein kinase I alpha (2581 Activities)
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CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)
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CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
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DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1749 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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MINK1 Tchem Misshapen-like kinase 1 (2339 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)
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Associated Targets(non-human)
cya Calmodulin-sensitive adenylate cyclase (164 Activities)
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RAW264.7 (28094 Activities)
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lef Anthrax lethal factor (7585 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: 403.44 | Molecular Weight (Monoisotopic): 403.1114 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 1.27 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -0.75 |
References
| 1. Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.. (2018) Small molecule inhibitors of anthrax edema factor., 28 (2): [PMID:29198864] [10.1016/j.bmcl.2017.11.040] |
Source
Source(1):