D417-0128 Screening compound: methyl 4-{7-methyl-2-[3-(morpholin-4-yl)propyl]-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate

D417-0128 Screening compound: methyl 4-{7-methyl-2-[3-(morpholin-4-yl)propyl]-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate
D417-0128 Screening compound: methyl 4-{7-methyl-2-[3-(morpholin-4-yl)propyl]-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D417-0128
methyl 4-{7-methyl-2-[3-(morpholin-4-yl)propyl]-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-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

D417-0128

Molecular Formula

C27H28N2O6 (C27 H28 N2 O6)

Compound Name

methyl 4-{7-methyl-2-[3-(morpholin-4-yl)propyl]-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate

IUPAC name

methyl 4-{7-methyl-2-[3-(morpholin-4-yl)propyl]-39-dioxo-1H2H3H9H-chromeno[23-c]pyrrol-1-yl}benzoate

SMILES

Cc(cc1)cc2c1OC(C(N(CCCN1CCOCC1)C1c(cc3)ccc3C(OC)=O)=O)=C1C2=O

InChI

InChI=1S/C27H28N2O6/c1-17-4-9-21-20(16-17)24(30)22-23(18-5-7-19(8-6-18)27(32)33-2)29(26(31)25(22)35-21)11-3-10-28-12-14-34-15-13-28/h4-9,16,23H,3,10-15H2,1-2H3/t23-/m1/s1

InChI Key

OHULCNNUAILMLI-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD05937726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.155

Distribution Coefficient, logD

2.981

Water Solubility, LogSw

-3.24

Polar Surface Area

69.776

Acid Dissociation Constant (pKa)

18.11

Base Dissociation Constant (pKb)

7.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

D417-0128 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D417-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D417-0128?
Check Price and Availability of D417-0128, 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 D417-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D417-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D417-0128
  • 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 D417-0128 available by request