Details of the Drug

General Information of Drug (ID: DM8PA2V)

Drug Name

PMID21741839C5

Synonyms

GTPL8670; BDBM50324475; BJA

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

556.7

Logarithm of the Partition Coefficient (xlogp)

-0.1

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C26H36N8O4S
IUPAC Name: (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)CC2=CC=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI: InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Airway trypsin-like protease (TMPRSS11D)	TTWHYC8	TM11D_HUMAN	Inhibitor	[1]
Transmembrane protease serine 2 (TMPRSS2)	TT1GM2Z	TMPS2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Development of substrate analogue inhibitors for the human airway trypsin-like protease HAT. Bioorg Med Chem Lett. 2011 Aug 15;21(16):4860-4.