7954-4125 Screening compound: 2'-amino-5-fluoro-6'-(hydroxymethyl)-2,8'-dioxo-1,2-dihydro-8'H-spiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile

7954-4125 Screening compound: 2'-amino-5-fluoro-6'-(hydroxymethyl)-2,8'-dioxo-1,2-dihydro-8'H-spiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
7954-4125 Screening compound: 2'-amino-5-fluoro-6'-(hydroxymethyl)-2,8'-dioxo-1,2-dihydro-8'H-spiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 7954-4125
2'-amino-5-fluoro-6'-(hydroxymethyl)-2,8'-dioxo-1,2-dihydro-8'H-spiro[indole-3,4'-pyrano[3,2-b]pyran]-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

7954-4125

Molecular Formula

C17H10FN3O5 (C17 H10 FN3 O5)

Compound Name

2'-amino-5-fluoro-6'-(hydroxymethyl)-2,8'-dioxo-1,2-dihydro-8'H-spiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile

IUPAC name

2'-amino-5-fluoro-6'-(hydroxymethyl)-28'-dioxo-12-dihydro-8'H-spiro[indole-34'-pyrano[32-b]pyran]-3'-carbonitrile

SMILES

NC(OC1=C(C2(c(cc(cc3)F)c3N3)C3=O)OC(CO)=CC1=O)=C2C#N

InChI

InChI=1S/C17H10FN3O5/c18-7-1-2-11-9(3-7)17(16(24)21-11)10(5-19)15(20)26-13-12(23)4-8(6-22)25-14(13)17/h1-4,22H,6,20H2,(H,21,24)/t17-/m0/s1

InChI Key

BQMQEFQNLLWPJT-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD05240303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.28

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.409

Distribution Coefficient, logD

0.408

Water Solubility, LogSw

-2.30

Polar Surface Area

111.953

Acid Dissociation Constant (pKa)

10.16

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.80

7954-4125 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7954-4125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7954-4125?
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What is the minimum amount of 7954-4125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7954-4125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7954-4125
  • 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 7954-4125 available by request