BR-007 Sodium

Details

Stereochemistry	ACHIRAL
Molecular Formula	C27H29N5O10P2.2Na
Molecular Weight	691.4737
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Na+].OC(CCCNC(=O)OCCOC1=CC2=C(C=C1)C(=CC=N2)C3=C4CCCN4N=C3C5=CC=CC=N5)(P(O)([O-])=O)P(O)([O-])=O

InChI

InChIKey=IKEUSVFBVRJGMG-UHFFFAOYSA-L

InChI=1S/C27H31N5O10P2.2Na/c33-26(30-12-4-10-27(34,43(35,36)37)44(38,39)40)42-16-15-41-18-7-8-19-20(9-13-29-22(19)17-18)24-23-6-3-14-32(23)31-25(24)21-5-1-2-11-28-21;;/h1-2,5,7-9,11,13,17,34H,3-4,6,10,12,14-16H2,(H,30,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

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

Molecular Formula	C27H29N5O10P2
Molecular Weight	645.4942
Charge	-2
Count

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

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/18314943

TGF-B-recpotor inhibitor (dihydropyrrolopyrazole, 13) is one of the series of optimized, bioavailable dihydropyrrolopyrazole TGF-beta receptor type I inhibitors synthesized at Ely Lilly and is an investigational antitumor agent.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
TGF-beta receptor type-1 8 Target ID: P36897 Gene ID: 7046.0 Gene Symbol: TGFBR1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/18314943	Inhibitor 8297		160.0 nM [IC50]

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2578

PubMed

Title	Date	PubMed
Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.	2004 Jul 5	15177479
Optimization of a dihydropyrrolopyrazole series of transforming growth factor-beta type I receptor kinase domain inhibitors: discovery of an orally bioavailable transforming growth factor-beta receptor type I inhibitor as antitumor agent.	2008 Apr 10	18314943

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Antiproliferative activity against mouse NIH3T3 cells by [3H]thymidine assay of TGF-B-recpotor inhibitor (compound 13) had IC50 of 420±410 nM. EC50 of 200±73 nM value was obtained from luciferase reporter assay in mink mink lung epithelial Mv1Lu p3TP-Lux stable transfectants.

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:14:38 GMT 2023` Edited by `admin` on `Sat Dec 16 19:14:38 GMT 2023`
Record UNII	UK2SRR5EMV
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BR-007 Sodium

Code

English

(Sodium (1-hydroxy-4-(((2-((4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethoxy)carbonyl)amino)butane-1,1-diyl)bis(hydrogen phosphonate)

Systematic Name

English

BR007 Sodium

Code

English

Classification Tree Code System Code

FDA ORPHAN DRUG

898222

Created by admin on Sat Dec 16 19:14:38 GMT 2023 , Edited by admin on Sat Dec 16 19:14:38 GMT 2023

Code System Code Type Description

PUBCHEM

166177228

Created by admin on Sat Dec 16 19:14:38 GMT 2023 , Edited by admin on Sat Dec 16 19:14:38 GMT 2023

PRIMARY

FDA UNII

UK2SRR5EMV

Created by admin on Sat Dec 16 19:14:38 GMT 2023 , Edited by admin on Sat Dec 16 19:14:38 GMT 2023

PRIMARY

Related Record Type Details


					87VER89275

BR-007

PARENT -> SALT/SOLVATE

Amount:

Related Record Type Details


					MT5X3CS22S

4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-ol

ACTIVE MOIETY

Amount:

Details

SMILES

InChI

DescriptionSources: https://www.ncbi.nlm.nih.gov/pubmed/18314943

Originator

Approval Year

Targets

Conditions

PubMed

Sample Use Guides

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/18314943