Basic Description

Synonyms	816444-90-3 \| Boceprevir Metabolite M4 \| (1R,2S,5S)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexane-2-carboxylic acid \| Boceprevir metaboliten M4 \| QX2Y9CCT6J \| (1r,2s,5s)-3-((2s)-2-((((1,1-dimethylethyl)amino)carbonyl)am
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice

Associated Targets(Human)

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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CYP4F3 Tbio Docosahexaenoic acid omega-hydroxylase CYP4F3 (58 Activities)

Discover Target: CYP4F3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasma (328 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (341 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Names and Identifiers

IUPAC Name	(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
INCHI	InChI=1S/C19H33N3O4/c1-17(2,3)13(20-16(26)21-18(4,5)6)14(23)22-9-10-11(19(10,7)8)12(22)15(24)25/h10-13H,9H2,1-8H3,(H,24,25)(H2,20,21,26)/t10-,11-,12-,13+/m0/s1
InChi Key	ODCGBMOBUUHGRG-ZDEQEGDKSA-N
Canonical SMILES	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)O)C
Isomeric SMILES	CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)O)C
PubChem CID	11530743
Molecular Weight	367.48

Certificates

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Chemical and Physical Properties

Solubility	DMSO, Methanol
Melt Point(°C)	125-135°C

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Boceprevir Metabolite M4 - 95%, high purity , CAS No.816444-90-3