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]
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
PubChem CID
5487537
CAS Number
155895-89-9
TTD ID
D09GXF

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.