Y500-0339 Screening compound: 2-amino-6-ethyl-4-[4-(methylsulfanyl)phenyl]-8-{(E)-1-[4-(methylsulfanyl)phenyl]methylidene}-1,4,5,6,7,8-hexahydro[1,6]naphthyridin-3-yl cyanide

Y500-0339 Screening compound: 2-amino-6-ethyl-4-[4-(methylsulfanyl)phenyl]-8-{(E)-1-[4-(methylsulfanyl)phenyl]methylidene}-1,4,5,6,7,8-hexahydro[1,6]naphthyridin-3-yl cyanide
Y500-0339 Screening compound: 2-amino-6-ethyl-4-[4-(methylsulfanyl)phenyl]-8-{(E)-1-[4-(methylsulfanyl)phenyl]methylidene}-1,4,5,6,7,8-hexahydro[1,6]naphthyridin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-0339
2-amino-6-ethyl-4-[4-(methylsulfanyl)phenyl]-8-{(E)-1-[4-(methylsulfanyl)phenyl]methylidene}-1,4,5,6,7,8-hexahydro[1,6]naphthyridin-3-yl cyanide

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

Y500-0339

Molecular Formula

C26H28N4S2 (C26 H28 N4 S2)

Compound Name

2-amino-6-ethyl-4-[4-(methylsulfanyl)phenyl]-8-{(E)-1-[4-(methylsulfanyl)phenyl]methylidene}-1,4,5,6,7,8-hexahydro[1,6]naphthyridin-3-yl cyanide

IUPAC name

(8E)-2-amino-6-ethyl-4-[4-(methylsulfanyl)phenyl]-8-{[4-(methylsulfanyl)phenyl]methylidene}-145678-hexahydro-16-naphthyridine-3-carbonitrile

SMILES

CCN(CC(C1c(cc2)ccc2SC)=C2NC(N)=C1C#N)C/C2=C\c(cc1)ccc1SC

InChI

InChI=1S/C26H28N4S2/c1-4-30-15-19(13-17-5-9-20(31-2)10-6-17)25-23(16-30)24(22(14-27)26(28)29-25)18-7-11-21(32-3)12-8-18/h5-13,24,29H,4,15-16,28H2,1-3H3/t24-/m1/s1

InChI Key

ULMXWQNSCKIHAV-XMMPIXPASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.67

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

4.900

Water Solubility, LogSw

-4.64

Polar Surface Area

52.693

Acid Dissociation Constant (pKa)

12.12

Base Dissociation Constant (pKb)

2.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.92

Y500-0339 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 Y500-0339 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-0339?
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What is the minimum amount of Y500-0339 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-0339
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-0339
  • 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 Y500-0339 available by request