Y010-1538 Screening compound: isopropyl 2,3-dioxo-1,10a-diphenyl-2,3,5,10a-tetrahydro-1H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate

Y010-1538 Screening compound: isopropyl 2,3-dioxo-1,10a-diphenyl-2,3,5,10a-tetrahydro-1H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate
Y010-1538 Screening compound: isopropyl 2,3-dioxo-1,10a-diphenyl-2,3,5,10a-tetrahydro-1H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y010-1538
isopropyl 2,3-dioxo-1,10a-diphenyl-2,3,5,10a-tetrahydro-1H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate

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

Y010-1538

Molecular Formula

C27H22N2O4S (C27 H22 N2 O4 S)

Compound Name

isopropyl 2,3-dioxo-1,10a-diphenyl-2,3,5,10a-tetrahydro-1H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate

IUPAC name

propan-2-yl 56-dioxo-34-diphenyl-2-thia-49-diazatricyclo[8.4.0.0^{37}]tetradeca-1(10)71113-tetraene-8-carboxylate

SMILES

CC(C)OC(C(Nc(cccc1)c1SC1(c2ccccc2)N(C2=O)c3ccccc3)=C1C2=O)=O

InChI

InChI=1S/C27H22N2O4S/c1-17(2)33-26(32)23-22-24(30)25(31)29(19-13-7-4-8-14-19)27(22,18-11-5-3-6-12-18)34-21-16-10-9-15-20(21)28-23/h3-17,28H,1-2H3/t27-/m1/s1

InChI Key

XKOCTEDSCXLXAW-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD01113793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.240

Distribution Coefficient, logD

5.239

Water Solubility, LogSw

-5.10

Polar Surface Area

60.569

Acid Dissociation Constant (pKa)

10.00

Base Dissociation Constant (pKb)

-1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.81

Y010-1538 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y010-1538 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y010-1538?
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What is the minimum amount of Y010-1538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y010-1538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y010-1538
  • 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 Y010-1538 available by request