Y040-8018 Screening compound: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Y040-8018 Screening compound: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
Y040-8018 Screening compound: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-8018
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

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

Y040-8018

Molecular Formula

C31H26F3NO8S (C31 H26 F3 NO8 S)

Compound Name

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

IUPAC name

3-(23-dihydro-14-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

SMILES

CSCCC(C(Oc(cc1)cc(OC(C(F)(F)F)=C2c(cc3)cc4c3OCCO4)c1C2=O)=O)NC(OCc1ccccc1)=O

InChI

InChI=1S/C31H26F3NO8S/c1-44-14-11-22(35-30(38)41-17-18-5-3-2-4-6-18)29(37)42-20-8-9-21-24(16-20)43-28(31(32,33)34)26(27(21)36)19-7-10-23-25(15-19)40-13-12-39-23/h2-10,15-16,22H,11-14,17H2,1H3,(H,35,38)/t22-/m0/s1

InChI Key

BZGOKPZTDWZTGK-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD06439023

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

629.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.301

Distribution Coefficient, logD

5.301

Water Solubility, LogSw

-5.45

Polar Surface Area

89.251

Acid Dissociation Constant (pKa)

13.19

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.80

Y040-8018 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with Y040-8018 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y040-8018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-8018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-8018
  • 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 Y040-8018 available by request