8012-8894 Screening compound: 2-[(Z)-1-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene][1,3]thiazolo[3,2-a][1,3]benzimidazol-3-one

8012-8894 Screening compound: 2-[(Z)-1-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene][1,3]thiazolo[3,2-a][1,3]benzimidazol-3-one
8012-8894 Screening compound: 2-[(Z)-1-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene][1,3]thiazolo[3,2-a][1,3]benzimidazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8894
2-[(Z)-1-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene][1,3]thiazolo[3,2-a][1,3]benzimidazol-3-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

8012-8894

Molecular Formula

C21H21N3OS (C21 H21 N3 OS)

Compound Name

2-[(Z)-1-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene][1,3]thiazolo[3,2-a][1,3]benzimidazol-3-one

IUPAC name

(4Z)-4-[(1-cyclopentyl-25-dimethyl-1H-pyrrol-3-yl)methylidene]-5-thia-27-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)6911-tetraen-3-one

SMILES

Cc1cc(/C=C2\Sc3nc(cccc4)c4n3C2=O)c(C)n1C1CCCC1

InChI

InChI=1S/C21H21N3OS/c1-13-11-15(14(2)23(13)16-7-3-4-8-16)12-19-20(25)24-18-10-6-5-9-17(18)22-21(24)26-19/h5-6,9-12,16H,3-4,7-8H2,1-2H3

InChI Key

CCCNHXGRBLWBAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03308146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.212

Distribution Coefficient, logD

4.212

Water Solubility, LogSw

-4.32

Polar Surface Area

27.317

Acid Dissociation Constant (pKa)

26.34

Base Dissociation Constant (pKb)

-1.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8012-8894 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 8012-8894 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8894?
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What is the minimum amount of 8012-8894 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8894
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8894
  • 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 8012-8894 available by request