A0015963 Screening compound: ethyl 4-{2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carbonyl}piperazine-1-carboxylate

A0015963 Screening compound: ethyl 4-{2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carbonyl}piperazine-1-carboxylate
A0015963 Screening compound: ethyl 4-{2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carbonyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015963
ethyl 4-{2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-4-oxo-3-(2-phenylethyl)-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

A0015963

Molecular Formula

C30H36N4O5S (C30 H36 N4 O5 S)

Compound Name

ethyl 4-{2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carbonyl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{2-[(33-dimethyl-2-oxobutyl)sulfanyl]-4-oxo-3-(2-phenylethyl)-34-dihydroquinazoline-7-carbonyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(c(cc1)cc(N=C(N2CCc3ccccc3)SCC(C(C)(C)C)=O)c1C2=O)=O)=O

InChI

InChI=1S/C30H36N4O5S/c1-5-39-29(38)33-17-15-32(16-18-33)26(36)22-11-12-23-24(19-22)31-28(40-20-25(35)30(2,3)4)34(27(23)37)14-13-21-9-7-6-8-10-21/h6-12,19H,5,13-18,20H2,1-4H3

InChI Key

GAASGNGTTJKBLE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.71

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.080

Distribution Coefficient, logD

4.080

Water Solubility, LogSw

-4.24

Polar Surface Area

78.696

Acid Dissociation Constant (pKa)

26.28

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.30

A0015963 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 A0015963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0015963?
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What is the minimum amount of A0015963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015963
  • 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 A0015963 available by request