8017-5105 Screening compound: 2-amino-1-(3-chloro-4-fluorophenyl)-2',5-dioxo-1'-prop-2-yn-1-yl-1',2',5,7-tetrahydro-1H-spiro[furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

8017-5105 Screening compound: 2-amino-1-(3-chloro-4-fluorophenyl)-2',5-dioxo-1'-prop-2-yn-1-yl-1',2',5,7-tetrahydro-1H-spiro[furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
8017-5105 Screening compound: 2-amino-1-(3-chloro-4-fluorophenyl)-2',5-dioxo-1'-prop-2-yn-1-yl-1',2',5,7-tetrahydro-1H-spiro[furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5105
2-amino-1-(3-chloro-4-fluorophenyl)-2',5-dioxo-1'-prop-2-yn-1-yl-1',2',5,7-tetrahydro-1H-spiro[furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

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

8017-5105

Molecular Formula

C24H14ClFN4O3 (C24 H14 ClFN4 O3)

Compound Name

2-amino-1-(3-chloro-4-fluorophenyl)-2',5-dioxo-1'-prop-2-yn-1-yl-1',2',5,7-tetrahydro-1H-spiro[furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

IUPAC name

2-amino-1-(3-chloro-4-fluorophenyl)-2'5-dioxo-1'-(prop-2-yn-1-yl)-1'2'57-tetrahydro-1H-spiro[furo[34-b]pyridine-43'-indole]-3-carbonitrile

SMILES

C#CCN(C(C1(C2=C3COC2=O)C(C#N)=C(N)N3c(cc2)cc(Cl)c2F)=O)c2c1cccc2

InChI

InChI=1S/C24H14ClFN4O3/c1-2-9-29-18-6-4-3-5-14(18)24(23(29)32)15(11-27)21(28)30(19-12-33-22(31)20(19)24)13-7-8-17(26)16(25)10-13/h1,3-8,10H,9,12,28H2/t24-/m0/s1

InChI Key

JERLSOXGMGYZIZ-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD06017467

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.021

Distribution Coefficient, logD

3.021

Water Solubility, LogSw

-3.66

Polar Surface Area

77.499

Acid Dissociation Constant (pKa)

14.80

Base Dissociation Constant (pKb)

-3.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

8017-5105 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

?ysteine Targeted Covalent Library (39471 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 8017-5105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5105?
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What is the minimum amount of 8017-5105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5105
  • 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 8017-5105 available by request