A0061120 Screening compound: 3-[(3-bromophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

A0061120 Screening compound: 3-[(3-bromophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
A0061120 Screening compound: 3-[(3-bromophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061120
3-[(3-bromophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

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

A0061120

Molecular Formula

C20H18BrN3O2S (C20 H18 BrN3 O2 S)

Compound Name

3-[(3-bromophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC name

3-[(3-bromophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1234-tetrahydroquinazolin-4-one

SMILES

O=C(c(cc1)cc(NC(N2Cc3cccc(Br)c3)=S)c1C2=O)N1CCCC1

InChI

InChI=1S/C20H18BrN3O2S/c21-15-5-3-4-13(10-15)12-24-19(26)16-7-6-14(11-17(16)22-20(24)27)18(25)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9,12H2,(H,22,27)

InChI Key

MSJLRJXXECLVQG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649282

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.831

Distribution Coefficient, logD

3.831

Water Solubility, LogSw

-4.01

Polar Surface Area

44.332

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

-4.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

A0061120 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with A0061120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061120?
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What is the minimum amount of A0061120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061120
  • 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 A0061120 available by request