D364-2401 Screening compound: 5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

D364-2401 Screening compound: 5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
D364-2401 Screening compound: 5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D364-2401
5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-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

D364-2401

Molecular Formula

C22H21N3O3S2 (C22 H21 N3 O3 S2)

Compound Name

5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

IUPAC name

5-[2-(2-ethoxyphenyl)-23-dihydro-15-benzothiazepin-4-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1234-tetrahydropyrimidin-4-one

SMILES

CCOc1c(C(C2)Sc(cccc3)c3N=C2C(C(N(C)C(N2)=S)=O)=C2O)cccc1

InChI

InChI=1S/C22H21N3O3S2/c1-3-28-16-10-6-4-8-13(16)18-12-15(23-14-9-5-7-11-17(14)30-18)19-20(26)24-22(29)25(2)21(19)27/h4-11,18,26H,3,12H2,1-2H3,(H,24,29)/t18-/m0/s1

InChI Key

NUBSAZCEQDZMRJ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14825406

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.440

Distribution Coefficient, logD

-1.681

Water Solubility, LogSw

-3.73

Polar Surface Area

59.356

Acid Dissociation Constant (pKa)

2.28

Base Dissociation Constant (pKb)

-6.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

D364-2401 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 D364-2401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D364-2401?
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What is the minimum amount of D364-2401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D364-2401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D364-2401
  • 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 D364-2401 available by request