Details of the Drug

General Information of Drug (ID: DMBAWDG)

Drug Name

Thiolactomycin

Synonyms

Antibiotic 2-200; 82079-32-1; (R)-(+)-Thiolactomycin; (+)-Thiolactomycin; BRN 4423670; 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE; 2(5H)-Thiophenone, 3,5-dimethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-, (R-(E))-; (R-(E))-3,5-Dimethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-2(5H)-thiophenone; TLM; 2(5H)-Thiophenone, 4-hydroxy-3,5-dimethyl-5-(2-methyl-1,3-butadienyl)-, (S-(E))-; (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one; (5R)-Thiolactomycin; 2vb8

Indication

Disease Entry	ICD 11	Status	REF
Malaria	1F40-1F45	Investigative	[1]
Urinary tract infection	GC08	Investigative	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

210.29

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C11H14O2S
IUPAC Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
Canonical SMILES: CC1=C([C@@](SC1=O)(C)/C=C(\\C)/C=C)O
InChI: InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N

Cross-matching ID

PubChem CID: 135403829
CAS Number: 82079-32-1
TTD ID: D04JTY

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Beta-ketoacyl-ACP synthase I (Bact fabB)	TT0O4QL	FABB_ECOL6	Binder	[1]
Bacterial Beta-ketoacyl-ACP synthase III (Bact fabH)	TTRVTMX	FABH_ECOLI	Binder	[3]
Bacterial Oxoacyl-[acyl-carrier-protein] synthase II (Bact fabF)	TTRFV0W	FABF_ECOLI	Binder	[1]
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	Inhibitor	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 2012 Jan;40(Database issue):D1128-36.
2	The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
3	The apicoplast as an antimalarial drug target. Drug Resist Updat. 2001 Jun;4(3):145-51.
4	Novel molecular targets for antimalarial drug development. Chem Biol Drug Des. 2008 Apr;71(4):287-97.