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ID: ALA4213787
Max Phase: Preclinical
Molecular Formula: C16H10Cl2N4O2S
Molecular Weight: 393.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1)c1ccccn1
Standard InChI: InChI=1S/C16H10Cl2N4O2S/c17-9-4-5-10(11(18)7-9)16-20-13(8-25-16)15(24)22-21-14(23)12-3-1-2-6-19-12/h1-8H,(H,21,23)(H,22,24)
Standard InChI Key: BMBIKZHGTPMMMM-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
Toll-like receptor 1/2 401 Activities
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TLR2/TLR6 50 Activities
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Toll-like receptor 3 331 Activities
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Toll-like receptor 4 970 Activities
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Toll-like receptor 5 190 Activities
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Toll-like receptor 8 1853 Activities
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Toll-like receptor 9 943 Activities
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HEK293 82097 Activities
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Tumor necrosis factor receptor R1 157 Activities
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Interleukin-1 receptor 14 Activities
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Protein kinase C (PKC) 1010 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Mitogen-activated protein kinase 15 766 Activities
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HeLa 62764 Activities
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HMEC 560 Activities
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Associated Targets(non-human)
Inhibitor of nuclear factor kappa-B kinase subunit alpha/beta 8 Activities
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NF-kappa-B inhibitor alpha 54 Activities
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MAP kinase p38 226 Activities
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Tyrosine-protein kinase SRC 105 Activities
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Syk protein 40 Activities
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RAW264.7 28094 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: 393.25 | Molecular Weight (Monoisotopic): 391.9902 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.98 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.27 | CX Basic pKa: 1.86 | CX LogP: 3.53 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -2.01 |
References
| 1. Zhang L, Shi L, Soars SM, Kamps J, Yin H.. (2018) Discovery of Novel Small-Molecule Inhibitors of NF-κB Signaling with Antiinflammatory and Anticancer Properties., 61 (14): [PMID:29870245] [10.1021/acs.jmedchem.7b01557] |
Source
Source(1):