PF-04981517

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H32N8
Molecular Weight	456.5859
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN1N=C(C2=C(N(C)N=C2)C3=CC=C(C)C=C3)C4=C(N=CN=C14)N5CC[C@@H](C5)N6CCCCC6

InChI

InChIKey=WDWIMDKOXZZYHH-FQEVSTJZSA-N

InChI=1S/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/m0/s1

HIDE SMILES / InChI

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/22645092

PF-4981517 is a potent and selective inhibitor of CYP3A4 (P450) with IC50 of 0.03 uM, exhibits >500-fold selectivity over CYP3A5 and CYP3A7. PF-4981517 is a very useful tool for understanding the relative roles of CYP3A4 versus CYP3A5 and the impact of CYP3A5 genetic polymorphism on a compound's pharmacokinetics.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Cytochrome P450 3A4 127 Target ID: CHEMBL340 Sources: https://www.ncbi.nlm.nih.gov/pubmed/22645092	Inhibitor 8504		30.0 nM [IC50]

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2596

PubMed

Title	Date	PubMed
Selective mechanism-based inactivation of CYP3A4 by CYP3cide (PF-04981517) and its utility as an in vitro tool for delineating the relative roles of CYP3A4 versus CYP3A5 in the metabolism of drugs.	2012-09	22645092

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Profound time-dependent inhibition of rCYP3A4 (87%) was observed with as little as 0.05 uM PF-4981517, whereas much greater concentrations were required to generate time-dependent inhibition of rCYP3A5 (2 uM), and time-dependent inhibition was not observed for rCYP3A7.

Name

Type

Language

PF-04981517

Common Name

English

CYP3CIDE

Preferred Name

English

PF-4981517

Common Name

English

1-METHYL-3-(1-METHYL-5-(4-METHYLPHENYL)-1H-PYRAZOL-4-YL)-4-((3S)-3-PIPERIDIN-1-YLPYRROLIDIN-1-YL)-1H-PYRAZOLO(3,4-D)PYRIMIDINE

Systematic Name

English

1H-PYRAZOLO(3,4-D)PYRIMIDINE, 1-METHYL-3-(1-METHYL-5-(4-METHYLPHENYL)-1H-PYRAZOL-4-YL)-4-((3S)-3-(1-PIPERIDINYL)-1-PYRROLIDINYL)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID60747404

Created by admin on Wed Apr 02 06:15:46 GMT 2025 , Edited by admin on Wed Apr 02 06:15:46 GMT 2025

PRIMARY

FDA UNII

ZRD2TT3Y1T

Created by admin on Wed Apr 02 06:15:46 GMT 2025 , Edited by admin on Wed Apr 02 06:15:46 GMT 2025

PRIMARY

CAS

1390637-82-7

Created by admin on Wed Apr 02 06:15:46 GMT 2025 , Edited by admin on Wed Apr 02 06:15:46 GMT 2025

PRIMARY

PUBCHEM

71315139

Created by admin on Wed Apr 02 06:15:46 GMT 2025 , Edited by admin on Wed Apr 02 06:15:46 GMT 2025

PRIMARY

ACTIVE MOIETY


					ZRD2TT3Y1T

PF-04981517

METABOLITE (PARENT)


					W8KV1JY0OP

DES(PIPERIDINE)-AMINO-PF-04981517

METABOLITE (PARENT)


					NAC6SF4EFJ

(2-OXO-1-PIPERIDYL) PF-04981517

METABOLITE (PARENT)


					9PLJ1N5YA3

HYDROXYMETHYLPYRAZOLE-PF-04981517

METABOLITE (PARENT)


					Q50T237J3M

2,3,4,5-TETRAHYDROPYRIDIN-1-IUM-1-YL-PF-04981517

Details

SMILES

InChI

DescriptionSources: https://www.ncbi.nlm.nih.gov/pubmed/22645092

Originator

Approval Year

Targets

Conditions

PubMed

Sample Use Guides

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/22645092