4729-1408 Screening compound: 3-{[2-(2-fluorophenyl)ethyl]amino}-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

4729-1408 Screening compound: 3-{[2-(2-fluorophenyl)ethyl]amino}-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
4729-1408 Screening compound: 3-{[2-(2-fluorophenyl)ethyl]amino}-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4729-1408
3-{[2-(2-fluorophenyl)ethyl]amino}-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

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

4729-1408

Molecular Formula

C26H22FN3O2S (C26 H22 FN3 O2 S)

Compound Name

3-{[2-(2-fluorophenyl)ethyl]amino}-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

IUPAC name

3-{[2-(2-fluorophenyl)ethyl]amino}-1-[4-(6-methyl-13-benzothiazol-2-yl)phenyl]pyrrolidine-25-dione

SMILES

Cc(cc1)cc2c1nc(-c(cc1)ccc1N(C(CC1NCCc(cccc3)c3F)=O)C1=O)s2

InChI

InChI=1S/C26H22FN3O2S/c1-16-6-11-21-23(14-16)33-25(29-21)18-7-9-19(10-8-18)30-24(31)15-22(26(30)32)28-13-12-17-4-2-3-5-20(17)27/h2-11,14,22,28H,12-13,15H2,1H3/t22-/m1/s1

InChI Key

AQGZYESNXZRPGP-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02320005

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.049

Distribution Coefficient, logD

4.049

Water Solubility, LogSw

-4.17

Polar Surface Area

50.199

Acid Dissociation Constant (pKa)

16.92

Base Dissociation Constant (pKb)

4.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

4729-1408 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4729-1408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4729-1408?
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What is the minimum amount of 4729-1408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4729-1408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4729-1408
  • 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 4729-1408 available by request