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Details

Stereochemistry ACHIRAL
Molecular Formula C10H10N2
Molecular Weight 158.1998
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NICOTYRINE

SMILES

CN1C=CC=C1C2=CN=CC=C2

InChI

InChIKey=RYFOJXFXERAMLS-UHFFFAOYSA-N
InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

HIDE SMILES / InChI
Molecular Formula C10H10N2
Molecular Weight 158.1998
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description

1-methyl-4-(3-pyridinyl) pyrrole (β-nicotyrine) is a tobacco alkaloid. It is a potent inhibitor of cytochrome P450 CYP2A13 and a mechanism-based inactivator of cytochrome P450 CYP2A6.

Originator

Cahours, A.|Etard, A.
2

Approval Year

Unknown
149,124

Targets

Primary TargetPharmacologyConditionPotency
Cytochrome P450 2A13
3
Inhibitor
8,504
 0.17 µM [Ki]
Cytochrome P450 2A6
16
Inhibitor
8,504
 0.37 µM [Ki]

Conditions

ConditionModalityTargetsHighest PhaseProduct

PubMed

Patents

CN104370879A
2
US2432642
2

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Record UNII
XN4R1LH79Y
Record Status Validated (UNII)
Record Version
NIH
NCATS
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