V013-4181 Screening compound: N-(4-{3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}phenyl)cyclopentanecarboxamide

V013-4181 Screening compound: N-(4-{3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}phenyl)cyclopentanecarboxamide
V013-4181 Screening compound: N-(4-{3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}phenyl)cyclopentanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-4181
N-(4-{3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}phenyl)cyclopentanecarboxamide

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

V013-4181

Molecular Formula

C23H25F2N3O2 (C23 H25 F2 N3 O2)

Compound Name

N-(4-{3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}phenyl)cyclopentanecarboxamide

IUPAC name

N-(4-{3-[(25-difluorophenyl)methyl]-2-oxo-13-diazinan-1-yl}phenyl)cyclopentanecarboxamide

SMILES

O=C(C1CCCC1)Nc(cc1)ccc1N(CCCN1Cc(cc(cc2)F)c2F)C1=O

InChI

InChI=1S/C23H25F2N3O2/c24-18-6-11-21(25)17(14-18)15-27-12-3-13-28(23(27)30)20-9-7-19(8-10-20)26-22(29)16-4-1-2-5-16/h6-11,14,16H,1-5,12-13,15H2,(H,26,29)

InChI Key

YGBJTIUWCRFQHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19897403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.615

Distribution Coefficient, logD

4.615

Water Solubility, LogSw

-4.34

Polar Surface Area

43.446

Acid Dissociation Constant (pKa)

11.87

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

V013-4181 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with V013-4181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-4181?
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What is the minimum amount of V013-4181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-4181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-4181
  • 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 V013-4181 available by request