Details of the Drug

General Information of Drug (ID: DML70NC)

Drug Name

aza-THIP

Synonyms

654666-65-6; 1,2,4,5,6,7-Hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one; 4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-ol; 3H-Pyrazolo[3,4-c]pyridin-3-one, 1,2,4,5,6,7-hexahydro-; 1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-ol; 4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridin-3-ol; aza-THIP; THIP, Aza-; 4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-ol; SCHEMBL2946381; GTPL4143; SCHEMBL16057201; CTK1J6712; BDBM86256; DTXSID20717441; UPMMUUFLHUEUKP-UHFFFAOYSA-N; MolPort-022-468-866; ZINC13859300; AKOS022182337; AKOS022718659; AKOS006351664

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

139.16

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C6H9N3O
IUPAC Name: 1,2,4,5,6,7-hexahydropyrazolo[3,4-c]pyridin-3-one
Canonical SMILES: C1CNCC2=C1C(=O)NN2
InChI: InChI=1S/C6H9N3O/c10-6-4-1-2-7-3-5(4)8-9-6/h7H,1-3H2,(H2,8,9,10)
InChIKey: UPMMUUFLHUEUKP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 55285412
CAS Number: 654666-65-6
TTD ID: D0OY1R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor rho1 (GABRR1)	TT6XFEU	GBRR1_HUMAN	Antagonist	[2]
GABA(A) receptor rho2 (GABRR2)	TTQMXLS	GBRR2_HUMAN	Antagonist	[3]
GABA(A) receptor rho3 (GABRR3)	TT4N6D8	GBRR3_HUMAN	Antagonist	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4143).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 420).
3	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 421).
4	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 422).