P099-0731 Screening compound: 1-(1-azepanyl)-2-[1-[(4-methylpiperidino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone

P099-0731 Screening compound: 1-(1-azepanyl)-2-[1-[(4-methylpiperidino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone
P099-0731 Screening compound: 1-(1-azepanyl)-2-[1-[(4-methylpiperidino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound P099-0731
1-(1-azepanyl)-2-[1-[(4-methylpiperidino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone

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

P099-0731

Molecular Formula

C24H35N3O2 (C24 H35 N3 O2)

Compound Name

1-(1-azepanyl)-2-[1-[(4-methylpiperidino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone

IUPAC name

1-(azepan-1-yl)-2-[1-(4-methylpiperidine-1-carbonyl)-1234-tetrahydroisoquinolin-2-yl]ethan-1-one

SMILES

CC(CC1)CCN1C(C1N(CC(N2CCCCCC2)=O)CCc2c1cccc2)=O

InChI

InChI=1S/C24H35N3O2/c1-19-10-15-26(16-11-19)24(29)23-21-9-5-4-8-20(21)12-17-27(23)18-22(28)25-13-6-2-3-7-14-25/h4-5,8-9,19,23H,2-3,6-7,10-18H2,1H3/t23-/m1/s1

InChI Key

LAUJUDQRSXPWSM-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD27564679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.302

Distribution Coefficient, logD

3.299

Water Solubility, LogSw

-3.51

Polar Surface Area

36.755

Acid Dissociation Constant (pKa)

19.12

Base Dissociation Constant (pKb)

5.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

P099-0731 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with P099-0731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P099-0731?
Check Price and Availability of P099-0731, 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 P099-0731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P099-0731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P099-0731
  • 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 P099-0731 available by request