Details of the Drug

General Information of Drug (ID: DMA0DSJ)

Drug Name
L-694,458
Synonyms
DMP 777; 157341-41-8; DMP-777; UNII-3Q0469283P; (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide; DMP777; CHEMBL310871; L-694458; 3Q0469283P; (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4methyl-piperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide (3.5% w/w solution); L-694,458; L 694458; SCHEMBL6538142; AC1L433D; CTK4C9348; DTXSID00166251; MolPort-023-332-820; C31H40N4O6; ZINC3936307; KS-00001E6Q; BCP02269
Indication
Disease Entry ICD 11 Status REF
Cystic fibrosis CA25 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 564.7
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H40N4O6
IUPAC Name
(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
Canonical SMILES
CCC[C@H](C1=CC2=C(C=C1)OCO2)NC(=O)N3[C@H](C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C
InChI
InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
InChIKey
ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Cross-matching ID
PubChem CID
177992
ChEBI ID
CHEMBL310871
CAS Number
157341-41-8
UNII
3Q0469283P
DrugBank ID
DB18488
TTD ID
D08PBB
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
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cystic fibrosis
ICD Disease Classification CA25
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New Drugs and Targets for Asthma and COPD, T.T. Hansel, .J. Barnes. Page(248).
2 Neutrophil elastase inhibitors as treatment for COPD. Expert Opin Investig Drugs. 2002 Jul;11(7):965-80.