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
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

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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.