Details of the Drug

General Information of Drug (ID: DMN2I3P)

Drug Name

alpha-ketothiazole analogue 36

Synonyms

alpha-ketothiazole analogue 36; GTPL6549; CHEMBL273653; BDBM12976; (2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-5-(carbamoylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Clinical trial	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

723.7

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C29H43BrN10O5S
IUPAC Name: (2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-5-(carbamoylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
Canonical SMILES: C[C@H](C1=CC=C(C=C1)Br)NC(=O)N[C@@H](CCCNC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC=CS2
InChI: InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
InChIKey: BGBJLVHKOHYLME-MNAPGUCWSA-N

Cross-matching ID

PubChem CID: 16098914
TTD ID: D05TKW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Factor XI messenger RNA (F11 mRNA)	TTDM4ZU	FA11_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Alzheimer disease

ICD Disease Classification

8A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Factor XI messenger RNA (F11 mRNA)	DTT	F11	8.24E-01	-3.39E-03	-0.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6549).
2	Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality. Bioorg Med Chem. 2008 Feb 15;16(4):1562-95.