Details of the Drug

General Information of Drug (ID: DMXKB8V)

Drug Name

CS-526

Synonyms

AKU-517; R-105266

Indication

Disease Entry	ICD 11	Status	REF
Gastroesophageal reflux disease	DA22.Z	Discontinued in Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

339.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H22FN3O
IUPAC Name: 7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[[(1S,2S)-2-methylcyclopropyl]methyl]pyrrolo[2,3-d]pyridazine
Canonical SMILES: C[C@H]1C[C@@H]1CN2C(=C(C3=CN=NC(=C32)OCC4=CC=C(C=C4)F)C)C
InChI: InChI=1S/C20H22FN3O/c1-12-8-16(12)10-24-14(3)13(2)18-9-22-23-20(19(18)24)25-11-15-4-6-17(21)7-5-15/h4-7,9,12,16H,8,10-11H2,1-3H3/t12-,16+/m0/s1
InChIKey: NXPLYKRKIFPEOA-BLLLJJGKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastric H(+)/K(+) ATPase (Proton pump)	TTLOKXP	ATP4A_HUMAN ; ATP4B_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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 800015294)
2	Pharmacological profile of novel acid pump antagonist 7-(4-fluorobenzyloxy)-2,3-dimethyl-1-{[(1S,2S)-2-methyl cyclopropyl]methyl}-1H-pyrrolo[2,3-d]... J Pharmacol Exp Ther. 2007 Oct;323(1):308-17.