Details of the Drug

General Information of Drug (ID: DM94WIO)

Drug Name

CGS-30440

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

464.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H32N2O6S
IUPAC Name: (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
Canonical SMILES: CC(C)[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)SC(=O)C
InChI: InChI=1S/C23H32N2O6S/c1-14(2)19(32-15(3)26)20(27)25-23(11-5-6-12-23)22(30)24-18(21(28)29)13-16-7-9-17(31-4)10-8-16/h7-10,14,18-19H,5-6,11-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-,19-/m0/s1
InChIKey: POVJRTWSWOOUQR-OALUTQOASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Modulator	[1]
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Hypertension

ICD Disease Classification

BA00-BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

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References

1	Antihypertensive and natriuretic effects of CGS 30440, a dual inhibitor of angiotensin-converting enzyme and neutral endopeptidase 24.11. J Pharmacol Exp Ther. 1998 Mar;284(3):974-82.