Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C20H24F3N3O2 |
| Molecular Weight | 395.4187 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
NC(=O)C1=CC(F)=CC2=C1C(=O)N(C2)C3CCN(CC3)C4CCC(F)(F)CC4
InChI
InChIKey=ARYVAQSYRLZVQD-UHFFFAOYSA-N
InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
| Molecular Formula | C20H24F3N3O2 |
| Molecular Weight | 395.4187 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Approval Year
Targets
| Primary Target | Pharmacology | Condition | Potency |
|---|---|---|---|
Target ID: P09874 Gene ID: 142.0 Gene Symbol: PARP1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/26222319 |
9.0 nM [Kd] |
| Substance Class |
Chemical
Created
by
admin
on
Edited
Wed Apr 02 06:57:14 GMT 2025
by
admin
on
Wed Apr 02 06:57:14 GMT 2025
|
| Record UNII |
9TSU9SA6UZ
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| Record Status |
Validated (UNII)
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| Record Version |
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-
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1262417-51-5
Created by
admin on Wed Apr 02 06:57:14 GMT 2025 , Edited by admin on Wed Apr 02 06:57:14 GMT 2025
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49843531
Created by
admin on Wed Apr 02 06:57:14 GMT 2025 , Edited by admin on Wed Apr 02 06:57:14 GMT 2025
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9TSU9SA6UZ
Created by
admin on Wed Apr 02 06:57:14 GMT 2025 , Edited by admin on Wed Apr 02 06:57:14 GMT 2025
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PRIMARY |
| Related Record | Type | Details | ||
|---|---|---|---|---|
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TARGET -> INHIBITOR |
exceedingly selective PARP-1 inhibitor,
whose unprecedented selectivity might reside in its distinct
binding poses within the catalytic domains of PARP-1
Kd
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TARGET -> INHIBITOR |
Ability
to inhibit proliferation of MDA-MB-436, a triple negative
(HER2/ER/PR ? ve) breast cancer cell line carrying BRCA1
gene mutation.
IC50
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OFF TARGET->NON-INHIBITOR |
Kd
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| Related Record | Type | Details | ||
|---|---|---|---|---|
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ACTIVE MOIETY |
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