U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C12H19NO3
Molecular Weight 225.2842
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ESCALINE

SMILES

CCOC1=C(OC)C=C(CCN)C=C1OC

InChI

InChIKey=RHOGRSKNWDNCDN-UHFFFAOYSA-N
InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C12H19NO3
Molecular Weight 225.2842
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

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
216.0 nM [Ki]
2.0 µM [EC50]

PubMed

Substance Class Chemical
Record UNII
Q13F1C1N8I
Record Status Validated (UNII)
Record Version