A0016067 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-N-(3-chlorophenyl)-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

A0016067 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-N-(3-chlorophenyl)-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
A0016067 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-N-(3-chlorophenyl)-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016067
2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-N-(3-chlorophenyl)-3-cyclohexyl-4-oxo-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

A0016067

Molecular Formula

C29H26ClN5O2S (C29 H26 ClN5 O2 S)

Compound Name

2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-N-(3-chlorophenyl)-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

IUPAC name

2-{[(1H-13-benzodiazol-2-yl)methyl]sulfanyl}-N-(3-chlorophenyl)-3-cyclohexyl-4-oxo-34-dihydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(N=C(N2C3CCCCC3)SCc3nc(cccc4)c4[nH]3)c1C2=O)Nc1cccc(Cl)c1

InChI

InChI=1S/C29H26ClN5O2S/c30-19-7-6-8-20(16-19)31-27(36)18-13-14-22-25(15-18)34-29(35(28(22)37)21-9-2-1-3-10-21)38-17-26-32-23-11-4-5-12-24(23)33-26/h4-8,11-16,21H,1-3,9-10,17H2,(H,31,36)(H,32,33)

InChI Key

SKMPYDFHZLNTJY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.08

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.570

Distribution Coefficient, logD

6.561

Water Solubility, LogSw

-6.35

Polar Surface Area

68.365

Acid Dissociation Constant (pKa)

9.06

Base Dissociation Constant (pKb)

4.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

A0016067 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 A0016067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016067?
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What is the minimum amount of A0016067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016067
  • 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 A0016067 available by request