4011-0337 Screening compound: (6Z)-2-cyclohexyl-6-({1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

4011-0337 Screening compound: (6Z)-2-cyclohexyl-6-({1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
4011-0337 Screening compound: (6Z)-2-cyclohexyl-6-({1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4011-0337
(6Z)-2-cyclohexyl-6-({1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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

4011-0337

Molecular Formula

C28H26FN5OS (C28 H26 FN5 OS)

Compound Name

(6Z)-2-cyclohexyl-6-({1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methylidene)-5-imino-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-2-cyclohexyl-6-({1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methylidene)-5-imino-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

Cc1c(/C=C(/C(N2N=C(C3CCCCC3)SC2=N2)=N)\C2=O)c(cccc2)c2n1Cc(cc1)ccc1F

InChI

InChI=1S/C28H26FN5OS/c1-17-22(21-9-5-6-10-24(21)33(17)16-18-11-13-20(29)14-12-18)15-23-25(30)34-28(31-26(23)35)36-27(32-34)19-7-3-2-4-8-19/h5-6,9-15,19,30H,2-4,7-8,16H2,1H3

InChI Key

FOWZXGJLNSISRF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03183482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.843

Distribution Coefficient, logD

3.415

Water Solubility, LogSw

-5.63

Polar Surface Area

56.140

Acid Dissociation Constant (pKa)

22.84

Base Dissociation Constant (pKb)

9.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4011-0337 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 4011-0337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4011-0337?
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What is the minimum amount of 4011-0337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4011-0337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4011-0337
  • 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 4011-0337 available by request