Y042-3172 Screening compound: 3-phenyl-2-({[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}amino)propanoic acid

Y042-3172 Screening compound: 3-phenyl-2-({[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}amino)propanoic acid
Y042-3172 Screening compound: 3-phenyl-2-({[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}amino)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-3172
3-phenyl-2-({[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}amino)propanoic 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

Y042-3172

Molecular Formula

C21H17N3O3S (C21 H17 N3 O3 S)

Compound Name

3-phenyl-2-({[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]carbonyl}amino)propanoic acid

IUPAC name

3-phenyl-2-{[2-(1H-pyrrol-1-yl)-13-benzothiazol-6-yl]formamido}propanoic acid

SMILES

OC(C(Cc1ccccc1)NC(c(cc1)cc2c1nc(-n1cccc1)s2)=O)=O

InChI

InChI=1S/C21H17N3O3S/c25-19(22-17(20(26)27)12-14-6-2-1-3-7-14)15-8-9-16-18(13-15)28-21(23-16)24-10-4-5-11-24/h1-11,13,17H,12H2,(H,22,25)(H,26,27)/t17-/m0/s1

InChI Key

GYJLUZTYXKBJCJ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD10041954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.067

Distribution Coefficient, logD

-0.576

Water Solubility, LogSw

-3.55

Polar Surface Area

66.212

Acid Dissociation Constant (pKa)

3.76

Base Dissociation Constant (pKb)

3.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.52

Y042-3172 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y042-3172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-3172?
Check Price and Availability of Y042-3172, 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 Y042-3172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-3172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-3172
  • 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 Y042-3172 available by request