T853-0751 Screening compound: 1-benzyl-4a-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4,4a,5,6,7-octahydroquinolin-2-one

T853-0751 Screening compound: 1-benzyl-4a-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4,4a,5,6,7-octahydroquinolin-2-one
T853-0751 Screening compound: 1-benzyl-4a-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4,4a,5,6,7-octahydroquinolin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound T853-0751
1-benzyl-4a-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4,4a,5,6,7-octahydroquinolin-2-one

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

T853-0751

Molecular Formula

C25H29N5O2 (C25 H29 N5 O2)

Compound Name

1-benzyl-4a-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4,4a,5,6,7-octahydroquinolin-2-one

IUPAC name

1-benzyl-4a-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-12344a567-octahydroquinolin-2-one

SMILES

O=C(C1(CCC(N2Cc3ccccc3)=O)C2=CCCC1)N(CC1)CCN1c1ncccn1

InChI

InChI=1S/C25H29N5O2/c31-22-10-12-25(11-5-4-9-21(25)30(22)19-20-7-2-1-3-8-20)23(32)28-15-17-29(18-16-28)24-26-13-6-14-27-24/h1-3,6-9,13-14H,4-5,10-12,15-19H2/t25-/m1/s1

InChI Key

NUNHVOOTFSIFRE-RUZDIDTESA-N

MDL Number (MFCD)

MFCD31972078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.758

Distribution Coefficient, logD

3.758

Water Solubility, LogSw

-3.91

Polar Surface Area

53.901

Acid Dissociation Constant (pKa)

19.73

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

T853-0751 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T853-0751 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T853-0751?
Check Price and Availability of T853-0751, 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 T853-0751 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T853-0751
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T853-0751
  • 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 T853-0751 available by request