Details of the Drug

General Information of Drug (ID: DMX2U7G)

Drug Name

bromo-deaza-SAH

Synonyms

CHEMBL2349526; bromo-deaza-SAH; (2s)-2-Amino-4-({[(2s,3s,4r,5r)-5-(4-Amino-5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl}sulfanyl)butanoic Acid (Non-Preferred Name); GTPL7018; BDBM50431676; (S)-2-Amino-4-[[(2S)-3beta,4beta-dihydroxy-5alpha-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-7-yl)tetrahydrofuran-2alpha-yl]methylthio]butanoic acid; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic 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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

462.3

Logarithm of the Partition Coefficient (xlogp)

-3.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C15H20BrN5O5S
IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Canonical SMILES: C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)Br
InChI: InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N

Cross-matching ID

PubChem CID: 53339032
TTD ID: D0L0DC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone-lysine N-methyltransferase (HLNM)	TTSZ8T1	DOT1L_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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone-lysine N-methyltransferase (HLNM)	DTT	DOT1L	7.62E-02	0.08	0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	DOT1L, the H3K79 methyltransferase, is required for MLL-AF9-mediated leukemogenesis. Blood. 2011 Jun 23;117(25):6912-22.
2	Bromo-deaza-SAH: a potent and selective DOT1L inhibitor. Bioorg Med Chem. 2013 Apr 1;21(7):1787-94.