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Details

Stereochemistry ACHIRAL
Molecular Formula C20H20F3N3O5.2ClH
Molecular Weight 512.307
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BIA-3-335

SMILES

Cl.Cl.OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F

InChI

InChIKey=FWUNZJWHTRFWKD-UHFFFAOYSA-N
InChI=1S/C20H20F3N3O5.2ClH/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13;;/h1-3,10-12,28-29H,4-9H2;2*1H

HIDE SMILES / InChI

Molecular Formula C20H20F3N3O5
Molecular Weight 439.3851
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
10.0 nM [IC50]
PubMed

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Sat Dec 16 09:27:32 GMT 2023
Edited
by admin
on Sat Dec 16 09:27:32 GMT 2023
Record UNII
4M39AXR39C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BIA-3-335
Common Name English
1-PROPANONE, 1-(3,4-DIHYDROXY-5-NITROPHENYL)-3-(4-(3-(TRIFLUOROMETHYL)PHENYL)-1-PIPERAZINYL)-, HYDROCHLORIDE (1:2)
Systematic Name English
1-PROPANONE, 1-(3,4-DIHYDROXY-5-NITROPHENYL)-3-(4-(3-(TRIFLUOROMETHYL)PHENYL)-1-PIPERAZINYL)-, DIHYDROCHLORIDE
Systematic Name English
1-(3,4-DIHYDROXY-5-NITROPHENYL)-3-(4-(3-TRIFLUOROMETHYLPHENYL)PIPERAZIN-1-YL)PROPAN-1-ONE DIHYDROCHLORIDE
Systematic Name English
Code System Code Type Description
FDA UNII
4M39AXR39C
Created by admin on Sat Dec 16 09:27:32 GMT 2023 , Edited by admin on Sat Dec 16 09:27:32 GMT 2023
PRIMARY
CAS
359783-06-5
Created by admin on Sat Dec 16 09:27:32 GMT 2023 , Edited by admin on Sat Dec 16 09:27:32 GMT 2023
PRIMARY
PUBCHEM
10301218
Created by admin on Sat Dec 16 09:27:32 GMT 2023 , Edited by admin on Sat Dec 16 09:27:32 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY