Y021-2272 Screening compound: 8-fluoro-4,4-dimethyl-6-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

Y021-2272 Screening compound: 8-fluoro-4,4-dimethyl-6-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
Y021-2272 Screening compound: 8-fluoro-4,4-dimethyl-6-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-2272
8-fluoro-4,4-dimethyl-6-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

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

Y021-2272

Molecular Formula

C16H14FN5O2S (C16 H14 FN5 O2 S)

Compound Name

8-fluoro-4,4-dimethyl-6-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

IUPAC name

6-fluoro-1111-dimethyl-9-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}-1-azatricyclo[6.3.1.0^{412}]dodeca-4(12)579-tetraene-23-dione

SMILES

CC(C)(C=C(CSc1nnnn1C)c1c2c(C3=O)cc(F)c1)N2C3=O

InChI

InChI=1S/C16H14FN5O2S/c1-16(2)6-8(7-25-15-18-19-20-21(15)3)10-4-9(17)5-11-12(10)22(16)14(24)13(11)23/h4-6H,7H2,1-3H3

InChI Key

CMYWCBLRXZWTJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30712752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.404

Distribution Coefficient, logD

2.404

Water Solubility, LogSw

-2.64

Polar Surface Area

69.911

Acid Dissociation Constant (pKa)

25.04

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.25

Y021-2272 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y021-2272 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y021-2272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-2272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-2272
  • 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 Y021-2272 available by request