(R)-(3,5,6-trimethylpyrazin-2-yl)methyl 5-(1,2-dithiolan-3-yl)pentanoate

ID: ALA3133503

PubChem CID: 53258136

Max Phase: Preclinical

Molecular Formula: C16H24N2O2S2

Molecular Weight: 340.51

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(COC(=O)CCCC[C@@H]2CCSS2)nc1C

Standard InChI:  InChI=1S/C16H24N2O2S2/c1-11-12(2)18-15(13(3)17-11)10-20-16(19)7-5-4-6-14-8-9-21-22-14/h14H,4-10H2,1-3H3/t14-/m1/s1

Standard InChI Key:  ZLUNCILAGOTQHT-CQSZACIVSA-N

Molfile:  

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    2.7611  -17.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664  -17.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717  -17.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717  -16.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664  -15.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5871  -17.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942  -17.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

ECV-304 (406 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: 340.51Molecular Weight (Monoisotopic): 340.1279AlogP: 4.16#Rotatable Bonds: 7
Polar Surface Area: 52.08Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.66CX LogP: 2.02CX LogD: 2.02
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.42Np Likeness Score: 0.03

References

1. Chen H, Li G, Zhan P, Guo X, Ding Q, Wang S, Liu X.  (2013)  Design, synthesis and biological evaluation of novel ligustrazinylated derivatives as potent cardiovascular agents,  (5): [10.1039/C3MD20352B]

Source