8017-5083 Screening compound: methyl 5'-amino-1-benzyl-6'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate

8017-5083 Screening compound: methyl 5'-amino-1-benzyl-6'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
8017-5083 Screening compound: methyl 5'-amino-1-benzyl-6'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5083
methyl 5'-amino-1-benzyl-6'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-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

8017-5083

Molecular Formula

C25H19N3O4S (C25 H19 N3 O4 S)

Compound Name

methyl 5'-amino-1-benzyl-6'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate

IUPAC name

methyl 5'-amino-1-benzyl-6'-cyano-2'-methyl-2-oxo-12-dihydrospiro[indole-37'-thieno[32-b]pyran]-3'-carboxylate

SMILES

Cc1c(C(OC)=O)c(OC(N)=C(C2(c(cccc3)c3N3Cc4ccccc4)C3=O)C#N)c2s1

InChI

InChI=1S/C25H19N3O4S/c1-14-19(23(29)31-2)20-21(33-14)25(17(12-26)22(27)32-20)16-10-6-7-11-18(16)28(24(25)30)13-15-8-4-3-5-9-15/h3-11H,13,27H2,1-2H3/t25-/m0/s1

InChI Key

SVBDVPQUTQVELW-VWLOTQADSA-N

MDL Number (MFCD)

MFCD06017445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.082

Distribution Coefficient, logD

4.082

Water Solubility, LogSw

-4.67

Polar Surface Area

83.639

Acid Dissociation Constant (pKa)

16.42

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

8017-5083 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8017-5083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5083?
Check Price and Availability of 8017-5083, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8017-5083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5083
  • 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 8017-5083 available by request