K618-0012 Screening compound: 1,3-dimethyl 5-{3-nitro-4-[2-(pyridin-3-yl)piperidin-1-yl]benzamido}benzene-1,3-dicarboxylate

K618-0012 Screening compound: 1,3-dimethyl 5-{3-nitro-4-[2-(pyridin-3-yl)piperidin-1-yl]benzamido}benzene-1,3-dicarboxylate
K618-0012 Screening compound: 1,3-dimethyl 5-{3-nitro-4-[2-(pyridin-3-yl)piperidin-1-yl]benzamido}benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K618-0012
1,3-dimethyl 5-{3-nitro-4-[2-(pyridin-3-yl)piperidin-1-yl]benzamido}benzene-1,3-dicarboxylate

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

K618-0012

Molecular Formula

C27H26N4O7 (C27 H26 N4 O7)

Compound Name

1,3-dimethyl 5-{3-nitro-4-[2-(pyridin-3-yl)piperidin-1-yl]benzamido}benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-{3-nitro-4-[2-(pyridin-3-yl)piperidin-1-yl]benzamido}benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(cc2)cc([N+]([O-])=O)c2N(CCCC2)C2c2cnccc2)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C27H26N4O7/c1-37-26(33)19-12-20(27(34)38-2)14-21(13-19)29-25(32)17-8-9-23(24(15-17)31(35)36)30-11-4-3-7-22(30)18-6-5-10-28-16-18/h5-6,8-10,12-16,22H,3-4,7,11H2,1-2H3,(H,29,32)/t22-/m0/s1

InChI Key

LANLRHUGZRZHPV-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02936002

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.188

Distribution Coefficient, logD

4.167

Water Solubility, LogSw

-4.10

Polar Surface Area

110.850

Acid Dissociation Constant (pKa)

8.73

Base Dissociation Constant (pKb)

4.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

K618-0012 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K618-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K618-0012?
Check Price and Availability of K618-0012, 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 K618-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K618-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K618-0012
  • 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 K618-0012 available by request