8005-2648 Screening compound: ethyl 2'-amino-3'-cyano-6'-({[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

8005-2648 Screening compound: ethyl 2'-amino-3'-cyano-6'-({[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
8005-2648 Screening compound: ethyl 2'-amino-3'-cyano-6'-({[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-2648
ethyl 2'-amino-3'-cyano-6'-({[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

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

8005-2648

Molecular Formula

C33H22FN5O4S2 (C33 H22 FN5 O4 S2)

Compound Name

ethyl 2'-amino-3'-cyano-6'-({[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

IUPAC name

ethyl 2'-amino-3'-cyano-6'-({[3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}methyl)-2-oxo-12-dihydrospiro[indole-34'-pyran]-5'-carboxylate

SMILES

CCOC(C(C1(c(cccc2)c2N2)C2=O)=C(CSc(nc(cc2-c(cc3)ccc3F)-c3cccs3)c2C#N)OC(N)=C1C#N)=O

InChI

InChI=1S/C33H22FN5O4S2/c1-2-42-31(40)28-26(43-29(37)23(16-36)33(28)22-6-3-4-7-24(22)39-32(33)41)17-45-30-21(15-35)20(18-9-11-19(34)12-10-18)14-25(38-30)27-8-5-13-44-27/h3-14H,2,17,37H2,1H3,(H,39,41)/t33-/m1/s1

InChI Key

UWEJVABXYSJIBW-MGBGTMOVSA-N

MDL Number (MFCD)

MFCD00747923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

635.7

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.485

Distribution Coefficient, logD

6.485

Water Solubility, LogSw

-5.69

Polar Surface Area

118.891

Acid Dissociation Constant (pKa)

11.68

Base Dissociation Constant (pKb)

1.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.10

8005-2648 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8005-2648 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-2648?
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What is the minimum amount of 8005-2648 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-2648
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-2648
  • 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 8005-2648 available by request