PIMODIVIR HYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C20H19F2N5O2.2ClH.H2O
Molecular Weight	889.725
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.Cl.Cl.OC(=O)[C@H]1C2CCC(CC2)[C@@H]1NC3=NC(=NC=C3F)C4=CNC5=NC=C(F)C=C45.OC(=O)[C@H]6C7CCC(CC7)[C@@H]6NC8=NC(=NC=C8F)C9=CNC%10=NC=C(F)C=C9%10

InChI

InChIKey=WPLSKBKDOCXXMO-KIHJVYKPSA-N

InChI=1S/2C20H19F2N5O2.2ClH.H2O/c2*21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29;;;/h2*5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27);2*1H;1H2/t2*9?,10?,15-,16-;;;/m00.../s1

HIDE SMILES / InChI

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

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C20H19F2N5O2
Molecular Weight	399.394
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: https://www.ncbi.nlm.nih.gov/mesh/2011685 | https://www.ncbi.nlm.nih.gov/pubmed/27451344 | https://www.ncbi.nlm.nih.gov/pubmed/29244026

JNJ-872 is an inhibitor of influenza virus replication that offers a potential for the treatment of pandemic and seasonal influenza.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Polymerase basic protein 2 3 Target ID: P03427 Gene ID: NA Gene Symbol: PB2 Target Organism: Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus\|\|\|(strain A/WS/1933 H1N1)) Sources: https://www.ncbi.nlm.nih.gov/pubmed/27451344	Interacts 323
Influenza A virus (A/PR/8/34(H1N1)) 5 Target ID: CHEMBL612610 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25019388	Inhibitor 8297	0.32 nM [EC50]
Glycogen synthase kinase-3 beta 51 Target ID: CHEMBL262 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25019388	Inhibitor 8297	1.6 µM [Ki]

PubMed

Title	Date	PubMed
Discovery of a novel, first-in-class, orally bioavailable azaindole inhibitor (VX-787) of influenza PB2.	2014 Aug 14	25019388

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:28:17 GMT 2023` Edited by `admin` on `Fri Dec 15 17:28:17 GMT 2023`
Record UNII	A256039515
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PIMODIVIR HYDROCHLORIDE

Official Name

English

JNJ872 HYDROCHLORIDE HEMIHYDRATE

Code

English

PIMODIVIR HYDROCHLORIDE [USAN]

Common Name

English

VX-787 HYDROCHLORIDE, HYDRATE (2:2:1)

Common Name

English

PIMODIVIR HYDROCHLORIDE HEMIHYDRATE

Common Name

English

BICYCLO(2.2.2)OCTANE-2-CARBOXYLIC ACID, 3-((5-FLUORO-2-(5-FLUORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)-4-PYRIMIDINYL)AMINO)-, HYDROCHLORIDE, HYDRATE (2:2:1), (2S,3S)-

Systematic Name

English

JNJ-872 HYDROCHLORIDE HEMIHYDRATE

Code

English

(2S,3S)-3-{[5-Fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid monohydrochloride hemihydrate

Systematic Name

English

(2S,3S)-3-(5-FLUORO-2-(5-FLUORO-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)PYRIMIDIN-4-YLAMINO)BICYCLO(2.2.2)OCTANE-2-CARBOXYLIC ACID HYDROCHLORIDE HEMI-HYDRATE

Systematic Name

English

Code System Code Type Description

SMS_ID

300000013057