5-(2,5-dimethyl-pyrrol-1-yl)-3-phenylamino-1H-pyrazole-4-carboxylic acid(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-amide

ID: ALA1096922

PubChem CID: 46193247

Max Phase: Preclinical

Molecular Formula: C25H26N6O2S

Molecular Weight: 474.59

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)n1-c1[nH]nc(Nc2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2

Standard InChI:  InChI=1S/C25H26N6O2S/c1-14-12-13-15(2)31(14)23-20(22(29-30-23)27-16-8-4-3-5-9-16)24(33)28-25-19(21(26)32)17-10-6-7-11-18(17)34-25/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,30)

Standard InChI Key:  DBNBFHZQRBXTHL-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Bacillus thuringiensis (718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis fabae (182 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: 474.59Molecular Weight (Monoisotopic): 474.1838AlogP: 4.85#Rotatable Bonds: 6
Polar Surface Area: 117.83Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 13.36CX Basic pKa: 3.94CX LogP: 7.19CX LogD: 7.19
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.32Np Likeness Score: -1.83

References

1. Gouda MA, Berghot MA, Abd El-Ghani GE, Khalil AM..  (2010)  Synthesis and antimicrobial activities of some new thiazole and pyrazole derivatives based on 4,5,6,7-tetrahydrobenzothiophene moiety.,  45  (4): [PMID:20064677] [10.1016/j.ejmech.2009.12.020]

Source