C796-0364 Screening compound: 3-(3-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-({1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)urea

C796-0364 Screening compound: 3-(3-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-({1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)urea
C796-0364 Screening compound: 3-(3-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-({1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C796-0364
3-(3-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-({1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)urea

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

C796-0364

Molecular Formula

C27H28N6O3S (C27 H28 N6 O3 S)

Compound Name

3-(3-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-({1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)urea

IUPAC name

3-(3-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-({1-[5-(2-oxopyrrolidin-1-yl)-134-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)urea

SMILES

Cc1ccc(CN(Cc2cccn2-c2nnc(N(CCC3)C3=O)s2)C(Nc2cc(OC)ccc2)=O)cc1

InChI

InChI=1S/C27H28N6O3S/c1-19-10-12-20(13-11-19)17-31(25(35)28-21-6-3-8-23(16-21)36-2)18-22-7-4-14-32(22)26-29-30-27(37-26)33-15-5-9-24(33)34/h3-4,6-8,10-14,16H,5,9,15,17-18H2,1-2H3,(H,28,35)

InChI Key

VUQNSMPPBRNSLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797503

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.880

Distribution Coefficient, logD

4.880

Water Solubility, LogSw

-4.52

Polar Surface Area

75.022

Acid Dissociation Constant (pKa)

13.37

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C796-0364 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 C796-0364 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C796-0364?
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What is the minimum amount of C796-0364 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C796-0364
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C796-0364
  • 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 C796-0364 available by request