Details of the Drug

General Information of Drug (ID: DMRK3HO)

Drug Name

RB-105

Synonyms

S-21402; S-21402-1; N-[2(S)-(Mercaptomethyl)-3(R)-phenylbutyl]-L-alanine

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

281.37

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H19NO3S
IUPAC Name: (2S)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
Canonical SMILES: C[C@@H](C1=CC=CC=C1)[C@H](CS)C(=O)N[C@@H](C)C(=O)O
InChI: InChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
InChIKey: ABBSOQIXYPZCKO-NHCYSSNCSA-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	Reversal of cardiac hypertrophy and fibrosis by S21402, a dual inhibitor of neutral endopeptidase and angiotensin converting enzyme in SHRs. J Hypertens. 2000 Jun;18(6):749-55.