(Z)-3-(5-((2-cyclohexyl-5-imino-7-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl)furan-2-yl)benzoic acid

ID: ALA4092701

PubChem CID: 5501136

Max Phase: Preclinical

Molecular Formula: C23H20N4O4S

Molecular Weight: 448.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12

Standard InChI:  InChI=1S/C23H20N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-13,24H,1-3,5-6H2,(H,29,30)/b17-12-,24-19?

Standard InChI Key:  GPCYKHCHVIFLKK-XKVLWOBQSA-N

Molfile:  

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M  END

Associated Targets(Human)

SNRNP200 Tchem U5 small nuclear ribonucleoprotein 200 kDa helicase (313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF4A1 Tchem Eukaryotic initiation factor 4A-I (286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EIF4A3 Tchem Eukaryotic initiation factor 4A-III (131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DHX29 Tbio ATP-dependent RNA helicase DHX29 (17 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

Biocomponents

Calculated Properties

Molecular Weight: 448.50Molecular Weight (Monoisotopic): 448.1205AlogP: 4.84#Rotatable Bonds: 4
Polar Surface Area: 119.32Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.95CX Basic pKa: CX LogP: 4.37CX LogD: 1.18
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.65Np Likeness Score: -1.19

References

1. Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T..  (2017)  Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.,  60  (13): [PMID:28586220] [10.1021/acs.jmedchem.7b00461]
2. Iwatani-Yoshihara, Misa M and 13 more authors.  2017-07-13  Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.  [PMID:28586220]

Source