A0016112 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclohexyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carboxamide

A0016112 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclohexyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carboxamide
A0016112 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclohexyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016112
N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclohexyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-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

A0016112

Molecular Formula

C30H34N4O4S (C30 H34 N4 O4 S)

Compound Name

N-[2-(cyclohex-1-en-1-yl)ethyl]-3-cyclohexyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carboxamide

IUPAC name

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

SMILES

[O-][N+](c1cccc(CSC(N2C3CCCCC3)=Nc(cc(cc3)C(NCCC4=CCCCC4)=O)c3C2=O)c1)=O

InChI

InChI=1S/C30H34N4O4S/c35-28(31-17-16-21-8-3-1-4-9-21)23-14-15-26-27(19-23)32-30(33(29(26)36)24-11-5-2-6-12-24)39-20-22-10-7-13-25(18-22)34(37)38/h7-8,10,13-15,18-19,24H,1-6,9,11-12,16-17,20H2,(H,31,35)

InChI Key

HXGIREPQZZSPRR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.69

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.822

Distribution Coefficient, logD

5.822

Water Solubility, LogSw

-5.80

Polar Surface Area

82.821

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

0.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.30

A0016112 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0016112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016112?
Check Price and Availability of A0016112, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0016112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016112
  • 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 A0016112 available by request