Details of the Drug

General Information of Drug (ID: DMXTOVE)

Drug Name
Sampatrilat
Synonyms
AC1L2YMI; SCHEMBL49065; C26H40N4O9S; UK 81252; LS-172743; (3R)-3-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-4-[1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]butanoic acid
Indication
Disease Entry ICD 11 Status REF
Hypotension BA20-BA21 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 584.7
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C26H40N4O9S
IUPAC Name
(2S)-2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic acid
Canonical SMILES
CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(=O)O
InChI
InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
InChIKey
LPUDGHQMOAHMMF-JBACZVJFSA-N
Cross-matching ID
PubChem CID
6324648
ChEBI ID
CHEMBL42583
CAS Number
129981-36-8
TTD ID
D09JES
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Sustained antihypertensive actions of a dual angiotensin-converting enzyme neutral endopeptidase inhibitor, sampatrilat, in black hypertensive subjects. Am J Hypertens. 1999 Jun;12(6):563-71.