8013-2355 Screening compound: 4-(4-chlorophenyl)-1-[(4-fluoroanilino)methyl]-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8013-2355 Screening compound: 4-(4-chlorophenyl)-1-[(4-fluoroanilino)methyl]-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8013-2355 Screening compound: 4-(4-chlorophenyl)-1-[(4-fluoroanilino)methyl]-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2355
4-(4-chlorophenyl)-1-[(4-fluoroanilino)methyl]-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

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

8013-2355

Molecular Formula

C29H25ClFN5S (C29 H25 ClFN5 S)

Compound Name

4-(4-chlorophenyl)-1-[(4-fluoroanilino)methyl]-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

IUPAC name

6-(4-chlorophenyl)-2-{[(4-fluorophenyl)amino]methyl}-N-phenyl-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

Fc(cc1)ccc1NCc(n1CCCC2)nn3c1c2c(-c(cc1)ccc1Cl)c3C(Nc1ccccc1)=S

InChI

InChI=1S/C29H25ClFN5S/c30-20-11-9-19(10-12-20)26-24-8-4-5-17-35-25(18-32-22-15-13-21(31)14-16-22)34-36(29(24)35)27(26)28(37)33-23-6-2-1-3-7-23/h1-3,6-7,9-16,32H,4-5,8,17-18H2,(H,33,37)

InChI Key

RTTQKENVTLFPEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03494023

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.07

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.698

Distribution Coefficient, logD

7.698

Water Solubility, LogSw

-6.97

Polar Surface Area

34.427

Acid Dissociation Constant (pKa)

12.98

Base Dissociation Constant (pKb)

4.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.20

8013-2355 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-2355 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2355?
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What is the minimum amount of 8013-2355 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2355
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2355
  • 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 8013-2355 available by request