A0016352 Screening compound: N-[2-(1-cyclohexenyl)ethyl]-4-oxo-3-pentyl-2-[(4-pyridylmethyl)sulfanyl]-3,4-dihydro-7-quinazolinecarboxamide

A0016352 Screening compound: N-[2-(1-cyclohexenyl)ethyl]-4-oxo-3-pentyl-2-[(4-pyridylmethyl)sulfanyl]-3,4-dihydro-7-quinazolinecarboxamide
A0016352 Screening compound: N-[2-(1-cyclohexenyl)ethyl]-4-oxo-3-pentyl-2-[(4-pyridylmethyl)sulfanyl]-3,4-dihydro-7-quinazolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016352
N-[2-(1-cyclohexenyl)ethyl]-4-oxo-3-pentyl-2-[(4-pyridylmethyl)sulfanyl]-3,4-dihydro-7-quinazolinecarboxamide

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

A0016352

Molecular Formula

C28H34N4O2S (C28 H34 N4 O2 S)

Compound Name

N-[2-(1-cyclohexenyl)ethyl]-4-oxo-3-pentyl-2-[(4-pyridylmethyl)sulfanyl]-3,4-dihydro-7-quinazolinecarboxamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-3-pentyl-2-{[(pyridin-4-yl)methyl]sulfanyl}-34-dihydroquinazoline-7-carboxamide

SMILES

CCCCCN1C(SCc2ccncc2)=Nc(cc(cc2)C(NCCC3=CCCCC3)=O)c2C1=O

InChI

InChI=1S/C28H34N4O2S/c1-2-3-7-18-32-27(34)24-11-10-23(26(33)30-17-14-21-8-5-4-6-9-21)19-25(24)31-28(32)35-20-22-12-15-29-16-13-22/h8,10-13,15-16,19H,2-7,9,14,17-18,20H2,1H3,(H,30,33)

InChI Key

PSRFHISWGCQPNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.67

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.564

Distribution Coefficient, logD

4.557

Water Solubility, LogSw

-4.20

Polar Surface Area

59.896

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

5.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.86

A0016352 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 A0016352 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016352?
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What is the minimum amount of A0016352 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016352
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016352
  • 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 A0016352 available by request