Details of the Drug

General Information of Drug (ID: DMCDAVK)

Drug Name

GSK3036656

Synonyms

GSK656 HCl; GSK656; 2131798-13-3; UNII-P83HS633ZK; P83HS633ZK; CHEMBL4082159; 2131798-13-3 (HCl); GSK-656; GSK-070; BCP29367; EX-A3128; BDBM50241779; GSK-3036656; GSK3036656; GSK070 hydrochloride; HY-107775; CS-0030140; (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol hydrochloride; (S)3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)ol hydrochloride; (S)a?-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)a'ol hydrochloride; Ethanol, 2-(((3S)-3-(aminomethyl)-4-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-, hydrochloride (1:1)

Indication

Disease Entry	ICD 11	Status	REF
Tuberculosis	1B10-1B14	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

293.94

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C10H14BCl2NO4
IUPAC Name: 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride
Canonical SMILES: B1(C2=C(C=CC(=C2[C@H](O1)CN)Cl)OCCO)O.Cl
InChI: InChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1
InChIKey: FUOKBESTQMGROA-DDWIOCJRSA-N

Cross-matching ID

PubChem CID: 134691736
CAS Number: 2131798-13-3
TTD ID: DUSB35

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mycobacterium Leucine-tRNA ligase (MycB leuS)	TT46T5G	SYL_MYCTU	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03557281) An Early Bactericidal Activity, Safety and Tolerability of GSK3036656 in Subjects With Drug-sensitive Pulmonary Tuberculosis. U.S. National Institutes of Health.
2	Discovery of a Potent and Specific M. tuberculosis Leucyl-tRNA Synthetase Inhibitor: (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol (GSK656). J Med Chem. 2017 Oct 12;60(19):8011-8026.