4151-0225 Screening compound: ethyl 4-{[(1Z)-8-methoxy-4,4-dimethyl-5-(4-nitrobenzoyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzoate

4151-0225 Screening compound: ethyl 4-{[(1Z)-8-methoxy-4,4-dimethyl-5-(4-nitrobenzoyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzoate
4151-0225 Screening compound: ethyl 4-{[(1Z)-8-methoxy-4,4-dimethyl-5-(4-nitrobenzoyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4151-0225
ethyl 4-{[(1Z)-8-methoxy-4,4-dimethyl-5-(4-nitrobenzoyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}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

4151-0225

Molecular Formula

C29H25N3O6S2 (C29 H25 N3 O6 S2)

Compound Name

ethyl 4-{[(1Z)-8-methoxy-4,4-dimethyl-5-(4-nitrobenzoyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzoate

IUPAC name

ethyl 4-{[(1Z)-8-methoxy-44-dimethyl-5-(4-nitrobenzoyl)-1H4H5H-[12]dithiolo[34-c]quinolin-1-ylidene]amino}benzoate

SMILES

CCOC(c(cc1)ccc1/N=C1\SSC(C2(C)C)=C1c(cc(cc1)OC)c1N2C(c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C29H25N3O6S2/c1-5-38-28(34)18-6-10-19(11-7-18)30-26-24-22-16-21(37-4)14-15-23(22)31(29(2,3)25(24)39-40-26)27(33)17-8-12-20(13-9-17)32(35)36/h6-16H,5H2,1-4H3

InChI Key

GBYFKSAAUWZHOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02817066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.67

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.139

Distribution Coefficient, logD

6.139

Water Solubility, LogSw

-5.50

Polar Surface Area

83.856

Acid Dissociation Constant (pKa)

29.90

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

4151-0225 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 4151-0225 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4151-0225?
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What is the minimum amount of 4151-0225 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4151-0225
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4151-0225
  • 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 4151-0225 available by request