A0062007 Screening compound: N~7~-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(4-methoxybenzyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide

A0062007 Screening compound: N~7~-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(4-methoxybenzyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide
A0062007 Screening compound: N~7~-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(4-methoxybenzyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062007
N~7~-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(4-methoxybenzyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-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

A0062007

Molecular Formula

C24H28N4O3S (C24 H28 N4 O3 S)

Compound Name

N~7~-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(4-methoxybenzyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide

IUPAC name

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

CCN1C(CNC(c(cc2)cc(NC(N3Cc(cc4)ccc4OC)=S)c2C3=O)=O)CCC1

InChI

InChI=1S/C24H28N4O3S/c1-3-27-12-4-5-18(27)14-25-22(29)17-8-11-20-21(13-17)26-24(32)28(23(20)30)15-16-6-9-19(31-2)10-7-16/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,25,29)(H,26,32)/t18-/m1/s1

InChI Key

KJEGWIRKXQLVDT-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02649727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.054

Distribution Coefficient, logD

2.513

Water Solubility, LogSw

-3.39

Polar Surface Area

63.182

Acid Dissociation Constant (pKa)

10.11

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

A0062007 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 A0062007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062007?
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What is the minimum amount of A0062007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062007
  • 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 A0062007 available by request