Details of the Drug

General Information of Drug (ID: DMETNA3)

Drug Name

BMS-262084

Synonyms

BMS-262084; UNII-I0IR71971G; CHEMBL71037; I0IR71971G; 253174-92-4; (-)-BMS-262084; BDBM50120368; BDBM50220841; SB18716; 2-Azetidinecarboxylic acid, 3-(3-((aminoiminomethyl)amino)propyl)-1-((4-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)carbonyl)-4-oxo-, (2S,3R)-; (R)-1-(4-tert-Butylcarbamoyl-piperazine-1-carbonyl)-3-(3-guanidino-propyl)-4-oxo-azetidine-2-carboxylic acid; (3S,4R)-1-(4-tert-Butylcarbamoyl-piperazine-1-carbonyl)-3-(3-guanidino-propyl)-4-oxo-azetidine-2-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

425.5

Logarithm of the Partition Coefficient (xlogp)

-1.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H31N7O5
IUPAC Name: (2S,3R)-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-[3-(diaminomethylideneamino)propyl]-4-oxoazetidine-2-carboxylic acid
Canonical SMILES: CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@H](C2=O)CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/t11-,12+/m1/s1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N

Cross-matching ID

PubChem CID: 9802488
CAS Number: 253174-92-4
TTD ID: D09YQM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Delta-tryptase (TPSD1)	TTNWD8O	TRYD_HUMAN	Inhibitor	[1]
Tryptase alpha/beta-1 (Tryptase)	TTM1TDX	TRYB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tryptase alpha/beta-1 (Tryptase)	DTT	TPSAB1	3.09E-07	1.07	0.89

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and SAR of 4-carboxy-2-azetidinone mechanism-based tryptase inhibitors. Bioorg Med Chem Lett. 2002 Nov 4;12(21):3229-33.