Details of the Drug

General Information of Drug (ID: DMT9Z5A)

Drug Name

AP-Cav

Synonyms

AP-Cav

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

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

607.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C33H51ClN2O6
IUPAC Name: 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenolate;[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;hydrochloride
Canonical SMILES: CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)[O-])CO)O.Cl
InChI: InChI=1S/C20H30NO3.C13H21NO3.ClH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;4-6,12,14-17H,7-8H2,1-3H3;1H/q+1;;/p-1/t16-,17+,18?,19?,21?;12-;/m.0./s1
InChIKey: ABSQYTODNZGQMD-ORLLXICISA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_HUMAN	Inhibitor	[1]

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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
Nitric-oxide synthase endothelial (NOS3)	DTT	NOS3	3.68E-01	-0.11	-0.85

Molecular Expression Atlas (MEA)

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References

1	Endothelial nitric oxide synthase: the Cinderella of inflammation Trends Pharmacol Sci. 2003 Feb;24(2):91-5.