J038-0331 Screening compound: methyl 4-{9-chloro-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinolin-5-yl}benzoate

J038-0331 Screening compound: methyl 4-{9-chloro-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinolin-5-yl}benzoate
J038-0331 Screening compound: methyl 4-{9-chloro-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinolin-5-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J038-0331
methyl 4-{9-chloro-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinolin-5-yl}benzoate

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

J038-0331

Molecular Formula

C20H20ClNO3 (C20 H20 ClNO3)

Compound Name

methyl 4-{9-chloro-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinolin-5-yl}benzoate

IUPAC name

methyl 4-[(4aS10bS)-9-chloro-2H3H4H4aH5H6H10bH-pyrano[32-c]quinolin-5-yl]benzoate

SMILES

COC(c1ccc(C([C@H]2[C@@H]3OCCC2)Nc(cc2)c3cc2Cl)cc1)=O

InChI

InChI=1S/C20H20ClNO3/c1-24-20(23)13-6-4-12(5-7-13)18-15-3-2-10-25-19(15)16-11-14(21)8-9-17(16)22-18/h4-9,11,15,18-19,22H,2-3,10H2,1H3/t15-,18?,19+/m1/s1

InChI Key

MZWHWLOVNVMWJC-JNBCYNBSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.84

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.487

Distribution Coefficient, logD

4.487

Water Solubility, LogSw

-4.79

Polar Surface Area

42.004

Acid Dissociation Constant (pKa)

16.96

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.00

J038-0331 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with J038-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J038-0331?
Check Price and Availability of J038-0331, 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 J038-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J038-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J038-0331
  • 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 J038-0331 available by request