1491-0091 Screening compound: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide

1491-0091 Screening compound: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide
1491-0091 Screening compound: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1491-0091
(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide

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

1491-0091

Molecular Formula

C18H15Cl4N3OS (C18 H15 Cl4 N3 OS)

Compound Name

(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(2-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide

IUPAC name

(2E)-3-phenyl-N-(222-trichloro-1-{[(2-chlorophenyl)carbamothioyl]amino}ethyl)prop-2-enamide

SMILES

O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc(cccc1)c1Cl)=S

InChI

InChI=1S/C18H15Cl4N3OS/c19-13-8-4-5-9-14(13)23-17(27)25-16(18(20,21)22)24-15(26)11-10-12-6-2-1-3-7-12/h1-11,16H,(H,24,26)(H2,23,25,27)/t16-/m0/s1

InChI Key

ZRODZJIJMWYAKH-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00361093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.21

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.161

Distribution Coefficient, logD

5.090

Water Solubility, LogSw

-5.72

Polar Surface Area

42.449

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

1491-0091 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 1491-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1491-0091?
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What is the minimum amount of 1491-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1491-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1491-0091
  • 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 1491-0091 available by request