A0016437 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-cyclohexyl-4-oxo-3-pentyl-3,4-dihydroquinazoline-7-carboxamide

A0016437 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-cyclohexyl-4-oxo-3-pentyl-3,4-dihydroquinazoline-7-carboxamide
A0016437 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-cyclohexyl-4-oxo-3-pentyl-3,4-dihydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016437
2-{[(3-chlorophenyl)methyl]sulfanyl}-N-cyclohexyl-4-oxo-3-pentyl-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

A0016437

Molecular Formula

C27H32ClN3O2S (C27 H32 ClN3 O2 S)

Compound Name

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

IUPAC name

2-{[(3-chlorophenyl)methyl]sulfanyl}-N-cyclohexyl-4-oxo-3-pentyl-34-dihydroquinazoline-7-carboxamide

SMILES

CCCCCN1C(SCc2cccc(Cl)c2)=Nc(cc(cc2)C(NC3CCCCC3)=O)c2C1=O

InChI

InChI=1S/C27H32ClN3O2S/c1-2-3-7-15-31-26(33)23-14-13-20(25(32)29-22-11-5-4-6-12-22)17-24(23)30-27(31)34-18-19-9-8-10-21(28)16-19/h8-10,13-14,16-17,22H,2-7,11-12,15,18H2,1H3,(H,29,32)

InChI Key

GXPKUGSGYZMBJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.09

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.883

Distribution Coefficient, logD

6.883

Water Solubility, LogSw

-6.15

Polar Surface Area

50.160

Acid Dissociation Constant (pKa)

13.90

Base Dissociation Constant (pKb)

0.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

A0016437 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 A0016437 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016437?
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What is the minimum amount of A0016437 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016437
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016437
  • 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 A0016437 available by request