(3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINOL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H24N6O3
Molecular Weight	384.4323
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINOL

SMILES

COC1=CC(NC2=NC=NN3C=CC(CN4CC[C@@H](N)[C@H](O)C4)=C23)=CC=C1O

InChI

InChIKey=VNNZKEMSFTWFSE-GDBMZVCRSA-N

InChI=1S/C19H24N6O3/c1-28-17-8-13(2-3-15(17)26)23-19-18-12(4-7-25(18)22-11-21-19)9-24-6-5-14(20)16(27)10-24/h2-4,7-8,11,14,16,26-27H,5-6,9-10,20H2,1H3,(H,21,22,23)/t14-,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C19H24N6O3
Molecular Weight	384.4323
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

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

Approval Year

Substance Class	Chemical
Record UNII	JT3P76NUA8
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

(3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINOL

Systematic Name

English

3-PIPERIDINOL, 4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-, (3R,4R)-

Systematic Name

English

PHENYL HYDROXYLATED METABOLITE OF BMS-690514

Common Name

English

(3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)PIPERIDIN-3-OL

Systematic Name

English

BMS-690514 METABOLITE M2

Common Name

English

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Code System

Code

Type

Description

FDA UNII

JT3P76NUA8

PRIMARY

CAS

859853-76-2

PRIMARY

PUBCHEM

66952774

PRIMARY

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					RO03J093CP

EPIDERMAL GROWTH FACTOR RECEPTOR

TARGET -> INHIBITOR

Qualification:

IC50

Amount:

24 NANOMOLAR (average)


					7J9Y28299R

RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2

TARGET -> INHIBITOR

Comments:

BMS-690514 metabolite M2 showed HER2 inhibition similar to that of BMS-690514.

Qualification:

IC50

Amount:

36 NANOMOLAR (average)

Showing 1 to 2 of 2 entries

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					VKU5X213Q7

BMS-690514

PARENT -> METABOLITE

Interaction Type:

MAJOR

Qualification:

FECAL


					VKU5X213Q7

BMS-690514

PARENT -> METABOLITE

Interaction Type:

MINOR

Qualification:

URINE

Showing 1 to 2 of 2 entries

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