Details of the Drug

General Information of Drug (ID: DMRSOBG)

• Drug Name: Mdl 101,146
• Synonyms: UNII-2D08A509S3; CHEBI:45517; CHEMBL56852; 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE; 2D08A509S3; Mdl 101,146; N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide; N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide; MDL-101146, (S)-; AC1NRD4J; BDBM50058341; 163660-59-1

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 632.6
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C29H37F5N4O6
  IUPAC Name: (2R)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(C)[C@H](C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3
  InChI: InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1
  InChIKey: XQAMVCHQGHAELT-YPAWHYETSA-N
• Cross-matching ID:
  PubChem CID: 46936357
  CAS Number: 149859-17-6
  UNII: 749Y52DBP2
  DrugBank ID: DB02341
  TTD ID: D0O6GN
• 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
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[2]
Pancreatic elastase 1 (CELA1)	TT3NKIB	CELA1_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Inflammation
• ICD Disease Classification: 1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007771)
• [2] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.