3004-4872 Screening compound: 3,3-dimethyl-12-[4-(methylsulfanyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

3004-4872 Screening compound: 3,3-dimethyl-12-[4-(methylsulfanyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one
3004-4872 Screening compound: 3,3-dimethyl-12-[4-(methylsulfanyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3004-4872
3,3-dimethyl-12-[4-(methylsulfanyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-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

3004-4872

Molecular Formula

C26H25NOS (C26 H25 NOS)

Compound Name

3,3-dimethyl-12-[4-(methylsulfanyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

IUPAC name

33-dimethyl-12-[4-(methylsulfanyl)phenyl]-1234512-hexahydro-5-azatetraphen-1-one

SMILES

CC(C)(C1)CC(Nc2c(C3c(cc4)ccc4SC)c4ccccc4cc2)=C3C1=O

InChI

InChI=1S/C26H25NOS/c1-26(2)14-21-25(22(28)15-26)23(17-8-11-18(29-3)12-9-17)24-19-7-5-4-6-16(19)10-13-20(24)27-21/h4-13,23,27H,14-15H2,1-3H3/t23-/m0/s1

InChI Key

VBJDRBXVDBJKMI-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01824504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.56

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.467

Distribution Coefficient, logD

6.460

Water Solubility, LogSw

-6.95

Polar Surface Area

23.998

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

References: we are preparing a list of scientific research reports with 3004-4872 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3004-4872?
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What is the minimum amount of 3004-4872 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3004-4872
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3004-4872
  • 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 3004-4872 available by request