NVS-BET-1

CAT: 0804-HY-142265Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0804-HY-142265Size:1 Each

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Description

NVS-BET-1 is a BET bromodomain inhibitor that regulates keratinocyte plasticity.

CAS Number

1639115-52-8

UNSPSC

12352005

Hazard Statement

H315-H319-H335

Target

Epigenetic Reader Domain

Type

Reference compound

Related Pathways

Epigenetics

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/nvs-bet-1.html

Solubility

10 mM in DMSO

Smiles

CC1=CC(N2C(C3=C([C@H]2C4=CC=C(C=C4)Cl)C(C)=NN3C5CC5)=O)=CN(C1=O)C

Molecular Formula

C22H21ClN4O2

Molecular Weight

408.88

Precautions

P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362-P403+P233-P405-P501

References & Citations

[1]Schutzius G, et al. BET bromodomain inhibitors regulate keratinocyte plasticity. Nat Chem Biol. 2021 Mar;17 (3) :280-290.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Nvs-bet-1

CAS Number	1639115-52-8
PubChem CID	86294693
IUPAC Name	(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
Molecular Formula	C22H21ClN4O2
Molecular Weight	408.9
XLogP	2.9
Topological Polar Surface Area	58.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	784

SMILES

CC1=CC(=CN(C1=O)C)N2[C@@H](C3=C(C2=O)N(N=C3C)C4CC4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1

InChIKey

PXGREUPWZAUELV-LJQANCHMSA-N

Chemical Structure

2D Structure

CAS: 1639115-52-8

CID: 86294693

Formula: C22H21ClN4O2

MW: 408.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	408.9
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	408.1353036
Monoisotopic Mass	408.1353036
Topological Polar Surface Area	58.4 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	784
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-110374-01	NVS-CECR2-1
HY-100519R	NVS-PAK1-1 (Standard)
HY-157214-01	NVS-STG2
HY-160525-01	NVS-VHL720
HY-12339	NVS-CRF38
HY-148249	NVS-MALT1
HY-111520-01	NVS-SM2

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MBS5804744	NVS-BET-1
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561311	NVS-PAK1-1
BN163669-01	NVS-CECR2-1
T87048-01	NVS-BPTF-1
7482/10	NVS MLLT-1
471180	NVS-MLLT-1

NVS-BET-1

Chemical Information

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