A0016068 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-cyclohexyl-N-(3,4-dimethoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

A0016068 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-cyclohexyl-N-(3,4-dimethoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
A0016068 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-cyclohexyl-N-(3,4-dimethoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016068
2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-cyclohexyl-N-(3,4-dimethoxyphenyl)-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

A0016068

Molecular Formula

C31H31N5O4S (C31 H31 N5 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COc(ccc(NC(c(cc1)cc(N=C(N2C3CCCCC3)SCc3nc(cccc4)c4[nH]3)c1C2=O)=O)c1)c1OC

InChI

InChI=1S/C31H31N5O4S/c1-39-26-15-13-20(17-27(26)40-2)32-29(37)19-12-14-22-25(16-19)35-31(36(30(22)38)21-8-4-3-5-9-21)41-18-28-33-23-10-6-7-11-24(23)34-28/h6-7,10-17,21H,3-5,8-9,18H2,1-2H3,(H,32,37)(H,33,34)

InChI Key

PUROPNSFMKLODP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02648995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.68

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.352

Distribution Coefficient, logD

5.349

Water Solubility, LogSw

-5.23

Polar Surface Area

83.626

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

4.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.00

References: we are preparing a list of scientific research reports with A0016068 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0016068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016068
  • 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 A0016068 available by request