3118-0042 Screening compound: 2-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

3118-0042 Screening compound: 2-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one
3118-0042 Screening compound: 2-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3118-0042
2-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-3-phenyl-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

3118-0042

Molecular Formula

C29H23N3O2S2 (C29 H23 N3 O2 S2)

Compound Name

2-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC name

2-{3-[(13-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-3-phenyl-1234-tetrahydroquinazolin-4-one

SMILES

COc1c(CSc2nc(cccc3)c3s2)cc(C(Nc2c3cccc2)N(c2ccccc2)C3=O)cc1

InChI

InChI=1S/C29H23N3O2S2/c1-34-25-16-15-19(17-20(25)18-35-29-31-24-13-7-8-14-26(24)36-29)27-30-23-12-6-5-11-22(23)28(33)32(27)21-9-3-2-4-10-21/h2-17,27,30H,18H2,1H3/t27-/m0/s1

InChI Key

FSNBMOCZBLQPTO-MHZLTWQESA-N

MDL Number (MFCD)

MFCD02086246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.964

Distribution Coefficient, logD

6.964

Water Solubility, LogSw

-5.73

Polar Surface Area

43.172

Acid Dissociation Constant (pKa)

14.92

Base Dissociation Constant (pKb)

1.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.30

3118-0042 in Drug Discovery

Included in Screening Libraries

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 3118-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3118-0042?
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What is the minimum amount of 3118-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3118-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3118-0042
  • 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 3118-0042 available by request