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]
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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
CAS Number: 157341-41-8
UNII: 3Q0469283P
DrugBank ID: DB18488
TTD ID: D08PBB

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.