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ID: ALA4085374
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S2
Molecular Weight: 430.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)OC(C)(C)C)nc3C)cs2)c1
Standard InChI: InChI=1S/C20H22N4O3S2/c1-11-16(29-18(21-11)24-19(26)27-20(3,4)5)15-10-28-17(23-15)22-14-8-6-7-13(9-14)12(2)25/h6-10H,1-5H3,(H,22,23)(H,21,24,26)
Standard InChI Key: RCOQZGUXPQCAMZ-UHFFFAOYSA-N
Associated Targets(Human)
RD 1212 Activities
PI3-kinase p110-alpha/p85-alpha 2589 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Focal adhesion kinase 1 4730 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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CDK2/Cyclin A2 2260 Activities
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CDK9/cyclin T1 2643 Activities
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CDK9/Cyclin K 143 Activities
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CDK6/cyclin D1 322 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Cystic fibrosis transmembrane conductance regulator 2075 Activities
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Associated Targets(non-human)
Enterovirus A71 1246 Activities
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Coxsackievirus B3 1096 Activities
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Echovirus E11 19 Activities
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Poliovirus 1 1274 Activities
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enterovirus D68 324 Activities
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rhinovirus B14 1052 Activities
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rhinovirus A2 409 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
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Mechanisms of Action
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Properties
| Molecular Weight: 430.56 | Molecular Weight (Monoisotopic): 430.1133 | AlogP: 5.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 1.76 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.82 |
References
| 1. Tassini S, Sun L, Lanko K, Crespan E, Langron E, Falchi F, Kissova M, Armijos-Rivera JI, Delang L, Mirabelli C, Neyts J, Pieroni M, Cavalli A, Costantino G, Maga G, Vergani P, Leyssen P, Radi M.. (2017) Discovery of Multitarget Agents Active as Broad-Spectrum Antivirals and Correctors of Cystic Fibrosis Transmembrane Conductance Regulator for Associated Pulmonary Diseases., 60 (4): [PMID:28122178] [10.1021/acs.jmedchem.6b01521] |
| 2. Tassini S, Langron E, Delang L, Mirabelli C, Lanko K, Crespan E, Kissova M, Tagliavini G, Fontò G, Bertoni S, Palese S, Giorgio C, Ravanetti F, Ragionieri L, Zamperini C, Mancini A, Dreassi E, Maga G, Vergani P, Neyts J, Radi M.. (2019) Multitarget CFTR Modulators Endowed with Multiple Beneficial Side Effects for Cystic Fibrosis Patients: Toward a Simplified Therapeutic Approach †., 62 (23): [PMID:31729878] [10.1021/acs.jmedchem.9b01416] |
Source
Source(1):