Details of the Drug

General Information of Drug (ID: DMAJDPN)

Drug Name

Ro-31-6930

Synonyms

Ro-31-6930; 120280-37-7; 2H-1-Benzopyran-6-carbonitrile,2,2-dimethyl-4-(1-oxido-2-pyridinyl)-; Ro 31-6930; ACMC-20motq; AC1MI1CT; CHEMBL97196; SCHEMBL6369348; CTK4B1782; DTXSID70152787; PQVILGHAVGQHRP-UHFFFAOYSA-N; 2-(6-cyano-2,2-dimethyl-2H1-benzopyran-4-yl)pyridine N-oxide; 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile; 2-(6-cyano-2,2-dimethyl-2H-1-benzopyran-4-yl)pyridine 1-oxide; 2-(6-cyano-2,2-dimethyl-2H-1-benzopyran-4-yl)pyridine N-oxide

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

278.3

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H14N2O2
IUPAC Name: 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
Canonical SMILES: CC1(C=C(C2=C(O1)C=CC(=C2)C#N)C3=CC=CC=[N+]3[O-])C
InChI: InChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3
InChIKey: PQVILGHAVGQHRP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3036546
CAS Number: 120280-37-7
TTD ID: D0B6ER

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Opener	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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 800000054)
2	Evaluation of the bronchodilator properties of Ro 31-6930, a novel potassium channel opener, in the guinea-pig. Br J Pharmacol. 1990 Jun;100(2):289-94.