8008-8720 Screening compound: N-[2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-3-methylbenzamide

8008-8720 Screening compound: N-[2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-3-methylbenzamide
8008-8720 Screening compound: N-[2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-8720
N-[2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-3-methylbenzamide

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

8008-8720

Molecular Formula

C28H25N5O3S2 (C28 H25 N5 O3 S2)

Compound Name

N-[2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]-3-methylbenzamide

IUPAC name

N-[2-({[(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]-3-methylbenzamide

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(CSc1nc(ccc(NC(c2cc(C)ccc2)=O)c2)c2s1)=O

InChI

InChI=1S/C28H25N5O3S2/c1-17-8-7-9-19(14-17)26(35)29-20-12-13-22-23(15-20)38-28(30-22)37-16-24(34)31-25-18(2)32(3)33(27(25)36)21-10-5-4-6-11-21/h4-15H,16H2,1-3H3,(H,29,35)(H,31,34)

InChI Key

INNFHGBDBBRWAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01203810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.060

Distribution Coefficient, logD

4.027

Water Solubility, LogSw

-4.06

Polar Surface Area

75.670

Acid Dissociation Constant (pKa)

8.50

Base Dissociation Constant (pKb)

-6.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

8008-8720 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8008-8720 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-8720?
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What is the minimum amount of 8008-8720 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-8720
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-8720
  • 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 8008-8720 available by request