A0016036 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carboxamide

A0016036 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carboxamide
A0016036 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016036
2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carboxamide

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

A0016036

Molecular Formula

C32H28ClN3O2S (C32 H28 ClN3 O2 S)

Compound Name

2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carboxamide

IUPAC name

2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(35-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-34-dihydroquinazoline-7-carboxamide

SMILES

Cc1cc(NC(c(cc2)cc(N=C(N3CCc4ccccc4)SCc4cccc(Cl)c4)c2C3=O)=O)cc(C)c1

InChI

InChI=1S/C32H28ClN3O2S/c1-21-15-22(2)17-27(16-21)34-30(37)25-11-12-28-29(19-25)35-32(39-20-24-9-6-10-26(33)18-24)36(31(28)38)14-13-23-7-4-3-5-8-23/h3-12,15-19H,13-14,20H2,1-2H3,(H,34,37)

InChI Key

DNTAKCSVFLRQRF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02648992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.11

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.367

Distribution Coefficient, logD

7.367

Water Solubility, LogSw

-6.10

Polar Surface Area

48.841

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.60

A0016036 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with A0016036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016036?
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What is the minimum amount of A0016036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016036
  • 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 A0016036 available by request