BI-135585

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H32N2O4
Molecular Weight	460.5647
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC(=O)N(C)C=C4

InChI

InChIKey=TXNPQZGSVXLGGP-MMTVBGGISA-N

InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3/t20-,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C28H32N2O4
Molecular Weight	460.5647
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:27:39 UTC 2023` Edited by `admin` on `Sat Dec 16 10:27:39 UTC 2023`
Record UNII	DA4HT8614K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BI-135585

Common Name

English

(6S)-6-(2-HYDROXY-2-METHYLPROPYL)-3-((1S)-1-(4-(1-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)PHENYL)ETHYL)-6-PHENYL-1,3-OXAZINAN-2-ONE

Systematic Name

English

2H-1,3-OXAZIN-2-ONE, 3-((1S)-1-(4-(1,2-DIHYDRO-1-METHYL-2-OXO-4-PYRIDINYL)PHENYL)ETHYL)TETRAHYDRO-6-(2-HYDROXY-2-METHYLPROPYL)-6-PHENYL-, (6S)-

Systematic Name

English

Code System Code Type Description

FDA UNII

DA4HT8614K

Created by admin on Sat Dec 16 10:27:39 UTC 2023 , Edited by admin on Sat Dec 16 10:27:39 UTC 2023

PRIMARY

CAS

1114561-85-1

Created by admin on Sat Dec 16 10:27:39 UTC 2023 , Edited by admin on Sat Dec 16 10:27:39 UTC 2023

PRIMARY

PUBCHEM

44476893

Created by admin on Sat Dec 16 10:27:39 UTC 2023 , Edited by admin on Sat Dec 16 10:27:39 UTC 2023

PRIMARY

Related Record Type Details


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11.BETA.-HYDROXYSTEROID DEHYDROGENASE TYPE 1

TARGET -> INHIBITOR

Interaction Type:

INHIBITOR

Qualification:

IC50

Amount:


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BI-135585 MONOHYDRATE

SOLVATE->ANHYDROUS


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BI-135585 MONOHYDRATE

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