8012-6434 Screening compound: 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxy-2-pyrimidinyl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone

8012-6434 Screening compound: 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxy-2-pyrimidinyl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone
8012-6434 Screening compound: 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxy-2-pyrimidinyl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6434
2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxy-2-pyrimidinyl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone

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

8012-6434

Molecular Formula

C27H22ClN3O2S2 (C27 H22 ClN3 O2 S2)

Compound Name

2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxy-2-pyrimidinyl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone

IUPAC name

1-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-2-yl}-2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]ethan-1-one

SMILES

Oc1cc(CSc(cc2)ccc2Cl)nc(SCC(N(c2c(CC3)cccc2)c2c3cccc2)=O)n1

InChI

InChI=1S/C27H22ClN3O2S2/c28-20-11-13-22(14-12-20)34-16-21-15-25(32)30-27(29-21)35-17-26(33)31-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)31/h1-8,11-15H,9-10,16-17H2,(H,29,30,32)

InChI Key

KSJBTVLLXPIOAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02127899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.08

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.948

Distribution Coefficient, logD

6.645

Water Solubility, LogSw

-6.08

Polar Surface Area

48.449

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-3.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

8012-6434 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8012-6434 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6434
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6434
  • 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 8012-6434 available by request