Details of the Drug

General Information of Drug (ID: DMUW6QX)

Drug Name

E-6123

Synonyms

E 6123; 131614-02-3; E-6123; BRN 4280434; E- 6123; 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolol(4,3-a)(1,4)diazepine, 6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-7,8,9,10-tetrahydro-1,4-dimethyl-, (S)-; 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (S)-; AC1MHYY4; CHEMBL114014; DTXSID20157146; API0009208; HY-10164; LS-134356

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	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)

452

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H22ClN5OS
IUPAC Name: [(7S)-9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-cyclopropylmethanone
Canonical SMILES: C[C@H]1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)C(=O)C5CC5)C(=N1)C6=CC=CC=C6Cl)C
InChI: InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3/t12-/m0/s1
InChIKey: JEQVYSUCZLYBRQ-LBPRGKRZSA-N

Cross-matching ID

PubChem CID: 3035214
CAS Number: 131614-02-3
TTD ID: D0R0EV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

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 800001351)
2	Inhibitory effects of a novel PAF antagonist E6123 on anaphylactic responses in passively and actively sensitized guinea pigs and passively sensiti... Prostaglandins. 1991 Dec;42(6):541-55.