Details of the Drug

General Information of Drug (ID: DMV3H0C)

Drug Name

B3C

Synonyms

compound 23 [PMID: 18752942]

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): 2

Molecular Weight (mw)

777.9

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C44H51N5O8
IUPAC Name: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1,1-dihydroxyhexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
Canonical SMILES: CC1=CC=C(C=C1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(C5=NC6=CC=CC=C6O5)(O)O
InChI: InChI=1S/C44H51N5O8/c1-30-19-21-33(22-20-30)28-55-34-26-37(40(50)48-39(18-10-11-25-45)44(53,54)42-46-35-16-8-9-17-38(35)57-42)49(27-34)41(51)36(24-23-31-12-4-2-5-13-31)47-43(52)56-29-32-14-6-3-7-15-32/h2-9,12-17,19-22,34,36-37,39,53-54H,10-11,18,23-29,45H2,1H3,(H,47,52)(H,48,50)/t34-,36-,37+,39+/m1/s1
InChIKey: KGNDCEVUMONOKF-UGPLYTSKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Channel-activating protease 1 (CAP1)	TTT4N0Q	PRSS8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design. Bioorg Med Chem Lett. 2008 Nov 15;18(22):5895-9.