K061-1057 Screening compound: 3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]adamantane-1-carboxamide

K061-1057 Screening compound: 3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]adamantane-1-carboxamide
K061-1057 Screening compound: 3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]adamantane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K061-1057
3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]adamantane-1-carboxamide

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

K061-1057

Molecular Formula

C26H26ClN5O4 (C26 H26 ClN5 O4)

Compound Name

3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]adamantane-1-carboxamide

IUPAC name

3-(3-chloro-1H-124-triazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]adamantane-1-carboxamide

SMILES

Cc(cccc1)c1Oc1cc([N+]([O-])=O)cc(NC(C(CC(C2)C3)(CC2C2)CC23n(cn2)nc2Cl)=O)c1

InChI

InChI=1S/C26H26ClN5O4/c1-16-4-2-3-5-22(16)36-21-8-19(7-20(9-21)32(34)35)29-23(33)25-10-17-6-18(11-25)13-26(12-17,14-25)31-15-28-24(27)30-31/h2-5,7-9,15,17-18H,6,10-14H2,1H3,(H,29,33)

InChI Key

WLOLHRGDABZGEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01843416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.98

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.197

Distribution Coefficient, logD

6.169

Water Solubility, LogSw

-6.13

Polar Surface Area

86.911

Acid Dissociation Constant (pKa)

8.58

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.30

K061-1057 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K061-1057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K061-1057?
Check Price and Availability of K061-1057, 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 K061-1057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K061-1057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K061-1057
  • 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 K061-1057 available by request