4514-0427 Screening compound: 4-[(2Z)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-amido]benzoic acid

4514-0427 Screening compound: 4-[(2Z)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-amido]benzoic acid
4514-0427 Screening compound: 4-[(2Z)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-amido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-0427
4-[(2Z)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-amido]benzoic acid

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

4514-0427

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

4-[(2Z)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-amido]benzoic acid

IUPAC name

4-[(2Z)-2-[(34-dimethylphenyl)imino]-3-methyl-4-oxo-13-thiazinane-6-amido]benzoic acid

SMILES

Cc(cc1)c(C)cc1/N=C(/N(C)C(C1)=O)\SC1C(Nc(cc1)ccc1C(O)=O)=O

InChI

InChI=1S/C21H21N3O4S/c1-12-4-7-16(10-13(12)2)23-21-24(3)18(25)11-17(29-21)19(26)22-15-8-5-14(6-9-15)20(27)28/h4-10,17H,11H2,1-3H3,(H,22,26)(H,27,28)/t17-/m0/s1

InChI Key

TXLADILENRKEAD-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02147086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.039

Distribution Coefficient, logD

1.644

Water Solubility, LogSw

-4.01

Polar Surface Area

76.584

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

5.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

4514-0427 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4514-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-0427?
Check Price and Availability of 4514-0427, 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 4514-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-0427
  • 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 4514-0427 available by request