E013-1662 Screening compound: 3-{[2-(1-CYCLOHEXENYL)ETHYL]AMINO}-5-(4-METHOXYPHENYL)-4-METHYL-1H-1LAMBDA6-ISOTHIAZOLE-1

E013-1662 Screening compound: 3-{[2-(1-CYCLOHEXENYL)ETHYL]AMINO}-5-(4-METHOXYPHENYL)-4-METHYL-1H-1LAMBDA6-ISOTHIAZOLE-1
E013-1662 Screening compound: 3-{[2-(1-CYCLOHEXENYL)ETHYL]AMINO}-5-(4-METHOXYPHENYL)-4-METHYL-1H-1LAMBDA6-ISOTHIAZOLE-1 alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-1662
3-{[2-(1-CYCLOHEXENYL)ETHYL]AMINO}-5-(4-METHOXYPHENYL)-4-METHYL-1H-1LAMBDA6-ISOTHIAZOLE-1

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

E013-1662

Molecular Formula

C19H24N2O3S (C19 H24 N2 O3 S)

Compound Name

3-{[2-(1-CYCLOHEXENYL)ETHYL]AMINO}-5-(4-METHOXYPHENYL)-4-METHYL-1H-1LAMBDA6-ISOTHIAZOLE-1

IUPAC name

n/a

SMILES

CC(C(NCCC1=CCCCC1)=N1)=C(c(cc2)ccc2OC)S1(=O)=O

InChI

InChI=1S/C19H24N2O3S/c1-14-18(16-8-10-17(24-2)11-9-16)25(22,23)21-19(14)20-13-12-15-6-4-3-5-7-15/h6,8-11H,3-5,7,12-13H2,1-2H3,(H,20,21)

InChI Key

OOIJJMBXFMBPFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837527

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.48

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

3.417

Distribution Coefficient, logD

3.417

Water Solubility, LogSw

-3.61

Polar Surface Area

59.744

Acid Dissociation Constant (pKa)

13.26

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

E013-1662 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E013-1662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-1662?
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What is the minimum amount of E013-1662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-1662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-1662
  • 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 E013-1662 available by request