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ID: ALA552462
Max Phase: Preclinical
Molecular Formula: C19H19N3O4S
Molecular Weight: 385.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1
Standard InChI: InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22)
Standard InChI Key: OWBQCPZBRPKYKE-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4 49676 Activities
CCRF-CEM 65223 Activities
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HeLa 62764 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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HL-60 67320 Activities
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P-glycoprotein 1 14716 Activities
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Multidrug resistance-associated protein 1 2587 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Sphingosine kinase 1 1990 Activities
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Sphingosine kinase 2 1579 Activities
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Tubulin 5180 Activities
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Tubulin beta 167 Activities
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Sphingosine kinase 1/2 28 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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FM3A 1296 Activities
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Molecule Features
| Natural Product: Yes | 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: 385.45 | Molecular Weight (Monoisotopic): 385.1096 | AlogP: 3.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 1.66 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.06 |
References
| 1. Romagnoli R, Baraldi PG, Carrion MD, Cruz-Lopez O, Cara CL, Basso G, Viola G, Khedr M, Balzarini J, Mahboobi S, Sellmer A, Brancale A, Hamel E.. (2009) 2-Arylamino-4-amino-5-aroylthiazoles. "One-pot" synthesis and biological evaluation of a new class of inhibitors of tubulin polymerization., 52 (17): [PMID:19663386] [10.1021/jm9001692] |
| 2. Hengst JA,Hegde S,Paulson RF,Yun JK. (2020) Development of SKI-349, a dual-targeted inhibitor of sphingosine kinase and microtubule polymerization., 30 (20.0): [PMID:32736077] [10.1016/j.bmcl.2020.127453] |
Source
Source(1):