G836-0011 Screening compound: 3-benzyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4-oxo-N-propyl-3,4-dihydroquinazoline-7-carboxamide

G836-0011 Screening compound: 3-benzyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4-oxo-N-propyl-3,4-dihydroquinazoline-7-carboxamide
G836-0011 Screening compound: 3-benzyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4-oxo-N-propyl-3,4-dihydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G836-0011
3-benzyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4-oxo-N-propyl-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

G836-0011

Molecular Formula

C26H24N4O4S (C26 H24 N4 O4 S)

Compound Name

3-benzyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4-oxo-N-propyl-3,4-dihydroquinazoline-7-carboxamide

IUPAC name

3-benzyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-4-oxo-N-propyl-34-dihydroquinazoline-7-carboxamide

SMILES

CCCNC(c(cc1)cc(N=C(N2Cc3ccccc3)SCc(cc3)ccc3[N+]([O-])=O)c1C2=O)=O

InChI

InChI=1S/C26H24N4O4S/c1-2-14-27-24(31)20-10-13-22-23(15-20)28-26(29(25(22)32)16-18-6-4-3-5-7-18)35-17-19-8-11-21(12-9-19)30(33)34/h3-13,15H,2,14,16-17H2,1H3,(H,27,31)

InChI Key

CIVIULCPXHSFAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15039577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.57

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

4.459

Distribution Coefficient, logD

4.459

Water Solubility, LogSw

-4.32

Polar Surface Area

83.679

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

G836-0011 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 G836-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G836-0011?
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What is the minimum amount of G836-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G836-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G836-0011
  • 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 G836-0011 available by request