D053-0372 Screening compound: N~4~-benzyl-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide

D053-0372 Screening compound: N~4~-benzyl-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide
D053-0372 Screening compound: N~4~-benzyl-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0372
N~4~-benzyl-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide

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

D053-0372

Molecular Formula

C18H20ClN3O5S2 (C18 H20 ClN3 O5 S2)

Compound Name

N~4~-benzyl-5-chloro-N~4~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-(ethylsulfonyl)-4-pyrimidinecarboxamide

IUPAC name

N-benzyl-5-chloro-N-(11-dioxo-1lambda6-thiolan-3-yl)-2-(ethanesulfonyl)pyrimidine-4-carboxamide

SMILES

CCS(c(nc1)nc(C(N(Cc2ccccc2)C(CC2)CS2(=O)=O)=O)c1Cl)(=O)=O

InChI

InChI=1S/C18H20ClN3O5S2/c1-2-29(26,27)18-20-10-15(19)16(21-18)17(23)22(11-13-6-4-3-5-7-13)14-8-9-28(24,25)12-14/h3-7,10,14H,2,8-9,11-12H2,1H3/t14-/m0/s1

InChI Key

OXNWCABILHMKAM-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD06649264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.96

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.123

Distribution Coefficient, logD

1.123

Water Solubility, LogSw

-2.53

Polar Surface Area

92.309

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-6.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

D053-0372 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D053-0372 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0372?
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What is the minimum amount of D053-0372 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0372
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0372
  • 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 D053-0372 available by request