3535-0005 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-bromophenyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one

3535-0005 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-bromophenyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one
3535-0005 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-bromophenyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3535-0005
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-bromophenyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-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

3535-0005

Molecular Formula

C27H25BrN2O2S (C27 H25 BrN2 O2 S)

Compound Name

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-bromophenyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one

IUPAC name

2-(13-benzoxazol-2-ylsulfanyl)-1-[4-(4-bromophenyl)-224-trimethyl-1234-tetrahydroquinolin-1-yl]ethan-1-one

SMILES

CC(C)(CC1(C)c(cc2)ccc2Br)N(C(CSc2nc(cccc3)c3o2)=O)c2c1cccc2

InChI

InChI=1S/C27H25BrN2O2S/c1-26(2)17-27(3,18-12-14-19(28)15-13-18)20-8-4-6-10-22(20)30(26)24(31)16-33-25-29-21-9-5-7-11-23(21)32-25/h4-15H,16-17H2,1-3H3/t27-/m0/s1

InChI Key

BXDHYZPNKIAVBM-MHZLTWQESA-N

MDL Number (MFCD)

MFCD01945339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.102

Distribution Coefficient, logD

7.102

Water Solubility, LogSw

-5.73

Polar Surface Area

30.189

Acid Dissociation Constant (pKa)

20.32

Base Dissociation Constant (pKb)

0.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

3535-0005 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3535-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3535-0005?
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What is the minimum amount of 3535-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3535-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3535-0005
  • 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 3535-0005 available by request