Details of the Drug

General Information of Drug (ID: DMQEOD6)

Drug Name
VTP-27999
Synonyms
VTP-27999; C26H41ClN4O5; 6076AC; CS-0311; HY-50768; W-5512; 142C510; Carbamic acid, N-[2-[(R)-(3-chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]-, methyl ester
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 525.1
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H41ClN4O5
IUPAC Name
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
Canonical SMILES
CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](C3=CC(=CC=C3)Cl)OCCNC(=O)OC
InChI
InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
InChIKey
NXWASIVXQMMPLM-ZXMXYHOLSA-N
Cross-matching ID
PubChem CID
16126898
ChEBI ID
CHEMBL1276678
CAS Number
942142-51-0
UNII
254XY8NV84
DrugBank ID
DB12416
TTD ID
D01QSG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensinogenase renin (REN) TTB2MXP RENI_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01217736) Direct Renin Inhibition and the Kidney. U.S. National Institutes of Health.
2 New Developments in the Pharmacological Treatment of Hypertension: Dead-End or a Glimmer at the Horizon . Curr Hypertens Rep. 2015; 17(6): 42.