Details of the Drug

General Information of Drug (ID: DM35KZG)

Drug Name

E-3040

Synonyms

E-3040; E 3040; CHEMBL105139; 145096-30-6; E3040; AC1L9EDQ; CHEBI:4732; 6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole; SCHEMBL6009376; DTXSID80162877; CHEBI:271098; 5,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-6-benzothiazolol; BDBM50037037; 6-Benzothiazolol, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-; C11593; L001447; 5,7-Dimethyl-2-methylamino-4-pyridin-3-ylmethyl-benzothiazol-6-ol; 6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl) benzothiazole

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

299.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H17N3OS
IUPAC Name: 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
Canonical SMILES: CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3
InChI: InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 443292
ChEBI ID: CHEBI:4732
CAS Number: 145096-30-6
TTD ID: D0JY4Y
VARIDT ID: DR01447

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[3]

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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

Thrombosis

ICD Disease Classification

DB61-GB90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15
Breast cancer resistance protein (ABCG2)	DTP	BCRP	7.49E-01	5.58E-01	4.90E-01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005994)
2	In vitro effects of E3040, a dual inhibitor of 5-lipoxygenase and thromboxane A(2) synthetase, on eicosanoid production. Eur J Pharmacol. 2001 Jun 22;422(1-3):209-16.
3	Role of the breast cancer resistance protein (ABCG2) in drug transport. AAPS J. 2005 May 11;7(1):E118-33.