US9102637, 257

ID: ALA3684069

PubChem CID: 118061782

Max Phase: Preclinical

Molecular Formula: C25H20N6O3S

Molecular Weight: 484.54

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nnc(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)o1

Standard InChI:  InChI=1S/C25H20N6O3S/c1-14-30-31-20(34-14)12-15-6-8-17(9-7-15)23(33)29-24-21(22(26)32)28-25(35-24)27-19-11-10-16-4-2-3-5-18(16)13-19/h2-11,13H,12H2,1H3,(H2,26,32)(H,27,28)(H,29,33)

Standard InChI Key:  RVPBQJLBHLGXSN-UHFFFAOYSA-N

Molfile:  

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    7.1426  -12.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4 34  2  0
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 35  2  2  0
M  END

Associated Targets(Human)

TNIK Tchem TRAF2- and NCK-interacting kinase (1174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 484.54Molecular Weight (Monoisotopic): 484.1318AlogP: 4.67#Rotatable Bonds: 7
Polar Surface Area: 136.03Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 12.35CX Basic pKa: CX LogP: 3.95CX LogD: 3.95
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.31Np Likeness Score: -1.64

References

1.  (2015)  Bicyclic thiazole compounds, 
2. McDermott, Ultan U and 24 more authors.  2007-12-11  Identification of genotype-correlated sensitivity to selective kinase inhibitors by using high-throughput tumor cell line profiling.  [PMID:18077425]
3. Zarrinkar, Patrick P PP and 15 more authors.  2009-10-01  AC220 is a uniquely potent and selective inhibitor of FLT3 for the treatment of acute myeloid leukemia (AML).  [PMID:19654408]
4. Klaeger, Susan S and 47 more authors.  2017-12-01  The target landscape of clinical kinase drugs.  [PMID:29191878]
5. Narayan, Satya S and 7 more authors.  2019-01-01  ASR352, A potent anticancer agent: Synthesis, preliminary SAR, and biological activities against colorectal cancer bulk, 5-fluorouracil/oxaliplatin resistant and stem cells.  [PMID:30384048]
6. Read, Jon J and 19 more authors.  2019-08-01  Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase.  [PMID:31153805]
7. Nair, Satheesh and 39 more authors.  2020-07-09  Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.  [PMID:32676146]

Source

Source(1):