D364-2012 Screening compound: 3-butyl-6-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

D364-2012 Screening compound: 3-butyl-6-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
D364-2012 Screening compound: 3-butyl-6-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D364-2012
3-butyl-6-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

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

D364-2012

Molecular Formula

C24H25N3O5S (C24 H25 N3 O5 S)

Compound Name

3-butyl-6-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

IUPAC name

3-butyl-6-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)-23-dihydro-15-benzothiazepin-4-yl]-1234-tetrahydropyrimidine-24-dione

SMILES

CCCCN(C(C(C(C1)=Nc(cccc2)c2SC1c(cc1)cc(O)c1OC)=C(N1)O)=O)C1=O

InChI

InChI=1S/C24H25N3O5S/c1-3-4-11-27-23(30)21(22(29)26-24(27)31)16-13-20(14-9-10-18(32-2)17(28)12-14)33-19-8-6-5-7-15(19)25-16/h5-10,12,20,28-29H,3-4,11,13H2,1-2H3,(H,26,31)/t20-/m0/s1

InChI Key

BHIWYCOMVJMATG-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14825328

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.495

Distribution Coefficient, logD

-2.709

Water Solubility, LogSw

-3.54

Polar Surface Area

89.700

Acid Dissociation Constant (pKa)

1.20

Base Dissociation Constant (pKb)

-4.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.20

D364-2012 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with D364-2012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D364-2012?
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What is the minimum amount of D364-2012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D364-2012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D364-2012
  • 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 D364-2012 available by request