Details of the Drug

General Information of Drug (ID: DM8R16V)

Drug Name

NVP ACQ090

Synonyms

NVP ACQ090; ACQ090; SCHEMBL6223981; GTPL2076

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): 2

Molecular Weight (mw)

526.7

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H40F2N4O2
IUPAC Name: [(4S,4aS,8aR)-2-[3-(6-methoxypyridin-3-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
Canonical SMILES: CC(CC1=CN=C(C=C1)OC)CN2C[C@@H]3CCCC[C@@H]3[C@@H](C2)C(=O)N4CCN(CC4)C5=CC(=C(C=C5)F)F
InChI: InChI=1S/C30H40F2N4O2/c1-21(15-22-7-10-29(38-2)33-17-22)18-34-19-23-5-3-4-6-25(23)26(20-34)30(37)36-13-11-35(12-14-36)24-8-9-27(31)28(32)16-24/h7-10,16-17,21,23,25-26H,3-6,11-15,18-20H2,1-2H3/t21?,23-,25-,26+/m0/s1
InChIKey: RDSAUPRYZCQORM-RIVQXRJNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Somatostatin receptor type 3 (SSTR3)	TTJX3UE	SSR3_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Somatostatin receptor type 3 (SSTR3)	DTT	SSTR3	2.40E-04	-0.09	-0.56

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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: 2076).
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: 357).