A0015823 Screening compound: ethyl 4-(3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazine-1-carboxylate

A0015823 Screening compound: ethyl 4-(3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazine-1-carboxylate
A0015823 Screening compound: ethyl 4-(3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015823
ethyl 4-(3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazine-1-carboxylate

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

A0015823

Molecular Formula

C30H29ClN4O4S (C30 H29 ClN4 O4 S)

Compound Name

ethyl 4-(3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazine-1-carboxylate

IUPAC name

ethyl 4-(3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-4-oxo-34-dihydroquinazoline-7-carbonyl)piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(c(cc1)cc(N=C(N2Cc3ccccc3)SCc3cccc(Cl)c3)c1C2=O)=O)=O

InChI

InChI=1S/C30H29ClN4O4S/c1-2-39-30(38)34-15-13-33(14-16-34)27(36)23-11-12-25-26(18-23)32-29(40-20-22-9-6-10-24(31)17-22)35(28(25)37)19-21-7-4-3-5-8-21/h3-12,17-18H,2,13-16,19-20H2,1H3

InChI Key

YJROEBGATAUKDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111131

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.1

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.110

Distribution Coefficient, logD

5.110

Water Solubility, LogSw

-5.28

Polar Surface Area

65.199

Acid Dissociation Constant (pKa)

29.11

Base Dissociation Constant (pKb)

0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

A0015823 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 A0015823 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0015823?
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What is the minimum amount of A0015823 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015823
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015823
  • 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 A0015823 available by request