Details of the Drug

General Information of Drug (ID: DM1T9LJ)

Drug Name

PMID23692593C20

Synonyms

Ahx-FSQn(boro)Bpg; GTPL8486; BDBM50434142

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

784.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

27

Hydrogen Bond Donor Count

10

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C33H55BBrN7O9
IUPAC Name: [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid
Canonical SMILES: B([C@@H](CCCBr)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCCN)(O)O
InChI: InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1
InChIKey: AKGOAAVLALZKCN-JSLVBRCRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostate specific antigen (KLK3)	TTS78AZ	KLK3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Prostate specific antigen (KLK3)	DTT	KLK3	2.01E-01	-0.04	-0.09

Molecular Expression Atlas (MEA)

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References

1	Structural optimization, biological evaluation, and application of peptidomimetic prostate specific antigen inhibitors. J Med Chem. 2013 Jun 13;56(11):4224-35.