Y020-2254 Screening compound: 3,3-dimethyl-10-{2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Y020-2254 Screening compound: 3,3-dimethyl-10-{2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Y020-2254 Screening compound: 3,3-dimethyl-10-{2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y020-2254
3,3-dimethyl-10-{2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

Y020-2254

Molecular Formula

C26H26N4O2S2 (C26 H26 N4 O2 S2)

Compound Name

3,3-dimethyl-10-{2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

1414-dimethyl-9-{2-[(4-methylpyrimidin-2-yl)sulfanyl]acetyl}-10-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c3cccs3)C(CSc3nc(C)ccn3)=O)=C2C1=O

InChI

InChI=1S/C26H26N4O2S2/c1-16-10-11-27-25(28-16)34-15-22(32)30-19-8-5-4-7-17(19)29-18-13-26(2,3)14-20(31)23(18)24(30)21-9-6-12-33-21/h4-12,24,29H,13-15H2,1-3H3/t24-/m0/s1

InChI Key

KSMKJGIKSBKKFX-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD07642556

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.542

Distribution Coefficient, logD

4.205

Water Solubility, LogSw

-4.36

Polar Surface Area

57.187

Acid Dissociation Constant (pKa)

7.33

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

Y020-2254 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with Y020-2254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y020-2254?
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What is the minimum amount of Y020-2254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-2254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-2254
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of Y020-2254 available by request