3391-6594 Screening compound: 3-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl 2-fluorobenzoate

3391-6594 Screening compound: 3-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl 2-fluorobenzoate
3391-6594 Screening compound: 3-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl 2-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3391-6594
3-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl 2-fluorobenzoate

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

3391-6594

Molecular Formula

C29H20FN3O5 (C29 H20 FN3 O5)

Compound Name

3-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl 2-fluorobenzoate

IUPAC name

3-{57-dimethyl-4617-trioxo-579-triazatetracyclo[8.7.0.0^{38}.0^{1116}]heptadeca-1(10)3(8)11(16)1214-pentaen-2-yl}phenyl 2-fluorobenzoate

SMILES

CN(C(C(C(C(C(c1c2cccc1)=O)=C2N1)c2cccc(OC(c(cccc3)c3F)=O)c2)=C1N1C)=O)C1=O

InChI

InChI=1S/C29H20FN3O5/c1-32-26-23(27(35)33(2)29(32)37)21(22-24(31-26)17-10-3-4-11-18(17)25(22)34)15-8-7-9-16(14-15)38-28(36)19-12-5-6-13-20(19)30/h3-14,21,31H,1-2H3/t21-/m1/s1

InChI Key

TVQPVGVVZXKPDA-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD01950561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.145

Distribution Coefficient, logD

2.040

Water Solubility, LogSw

-4.44

Polar Surface Area

75.888

Acid Dissociation Constant (pKa)

5.30

Base Dissociation Constant (pKb)

-8.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.30

3391-6594 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3391-6594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3391-6594?
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What is the minimum amount of 3391-6594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3391-6594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3391-6594
  • 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 3391-6594 available by request