HVI

6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one

Created: 2023-07-21
Last modified:  2023-12-27

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count48
Aromatic Bond Count20
2D diagram of HVI
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Chemical Component Summary

Name6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
Systematic Name (OpenEye OEToolkits)10-[(6-azanylpyridin-2-yl)methyl]-7-methyl-4-(1~{H}-pyrazol-3-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
FormulaC18 H16 N8 O S
Molecular Weight392.438
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Nc1cccc(n1)CN1N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12
SMILESCACTVS3.385Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14
SMILESOpenEye OEToolkits2.0.7Cn1c2c(c3c1nc(s3)Cc4cc[nH]n4)C=NN(C2=O)Cc5cccc(n5)N
Canonical SMILESCACTVS3.385 Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14
Canonical SMILESOpenEye OEToolkits2.0.7 Cn1c2c(c3c1nc(s3)Cc4cc[nH]n4)C=NN(C2=O)Cc5cccc(n5)N
InChIInChI1.06 InChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24)
InChIKeyInChI1.06 DIUOELXIXSCFCR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB19338 
NameTebapivat
Groups investigational
DescriptionTebapivat is under investigation in clinical trial NCT05490446 (A Study of Tebapivat (AG-946) in Participants With Anemia Due to Lower-risk Myelodysplastic Syndromes (LR-MDS)).
Synonyms
  • Tebapivat
  • 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one

Related Resource References

Resource NameReference
PubChem 137501615