A0061393 Screening compound: N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061393 Screening compound: N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061393 Screening compound: N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061393
N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-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

A0061393

Molecular Formula

C26H23N3O2S (C26 H23 N3 O2 S)

Compound Name

N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

N-(23-dihydro-1H-inden-5-yl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2CCc3ccccc3)=S)c1C2=O)Nc1cc(CCC2)c2cc1

InChI

InChI=1S/C26H23N3O2S/c30-24(27-21-11-9-18-7-4-8-19(18)15-21)20-10-12-22-23(16-20)28-26(32)29(25(22)31)14-13-17-5-2-1-3-6-17/h1-3,5-6,9-12,15-16H,4,7-8,13-14H2,(H,27,30)(H,28,32)

InChI Key

FOZWBWUEEZIPJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.322

Distribution Coefficient, logD

5.290

Water Solubility, LogSw

-5.57

Polar Surface Area

50.674

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

A0061393 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 A0061393 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061393?
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What is the minimum amount of A0061393 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061393
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061393
  • 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 A0061393 available by request