(E)-1-(5-butylpyrazin-2-yl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one

ID: ALA2288603

PubChem CID: 6474722

Max Phase: Preclinical

Molecular Formula: C19H23N3O

Molecular Weight: 309.41

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1

Standard InChI:  InChI=1S/C19H23N3O/c1-4-5-6-16-13-21-18(14-20-16)19(23)12-9-15-7-10-17(11-8-15)22(2)3/h7-14H,4-6H2,1-3H3/b12-9+

Standard InChI Key:  AZKRUNOTFUNBNJ-FMIVXFBMSA-N

Molfile:  

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   29.3510  -14.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(non-human)

Trichophyton mentagrophytes (4846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 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: 309.41Molecular Weight (Monoisotopic): 309.1841AlogP: 3.78#Rotatable Bonds: 7
Polar Surface Area: 46.09Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.73CX LogP: 3.67CX LogD: 3.67
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.58Np Likeness Score: -0.61

References

1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V..  (2002)  Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents.,  57  (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9]

Source