D413-0133 Screening compound: 3-{[5,7-bis(4-chlorophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid

D413-0133 Screening compound: 3-{[5,7-bis(4-chlorophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid
D413-0133 Screening compound: 3-{[5,7-bis(4-chlorophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D413-0133
3-{[5,7-bis(4-chlorophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}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

D413-0133

Molecular Formula

C21H17Cl2N5O3 (C21 H17 Cl2 N5 O3)

Compound Name

3-{[5,7-bis(4-chlorophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid

IUPAC name

3-{[57-bis(4-chlorophenyl)-4H7H-[124]triazolo[15-a]pyrimidin-2-yl]carbamoyl}propanoic acid

SMILES

OC(CCC(Nc1nn(C(C=C(c(cc2)ccc2Cl)N2)c(cc3)ccc3Cl)c2n1)=O)=O

InChI

InChI=1S/C21H17Cl2N5O3/c22-14-5-1-12(2-6-14)16-11-17(13-3-7-15(23)8-4-13)28-21(24-16)26-20(27-28)25-18(29)9-10-19(30)31/h1-8,11,17H,9-10H2,(H,30,31)(H2,24,25,26,27,29)/t17-/m1/s1

InChI Key

BPAOPNXGYUMKDW-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03688517

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.963

Distribution Coefficient, logD

1.013

Water Solubility, LogSw

-4.71

Polar Surface Area

90.326

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-2.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

D413-0133 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with D413-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D413-0133?
Check Price and Availability of D413-0133, 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 D413-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D413-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D413-0133
  • 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 D413-0133 available by request