K415-0040 Screening compound: (2E)-N-{4-[5-(adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamide

K415-0040 Screening compound: (2E)-N-{4-[5-(adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamide
K415-0040 Screening compound: (2E)-N-{4-[5-(adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K415-0040
(2E)-N-{4-[5-(adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamide

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

K415-0040

Molecular Formula

C28H28N4O3 (C28 H28 N4 O3)

Compound Name

(2E)-N-{4-[5-(adamantan-1-yl)-1H-1,2,3-triazol-1-yl]phenyl}-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamide

IUPAC name

(2E)-N-{4-[5-(adamantan-1-yl)-1H-123-triazol-1-yl]phenyl}-3-(2H-13-benzodioxol-5-yl)prop-2-enamide

SMILES

O=C(/C=C/c(cc1)cc2c1OCO2)Nc(cc1)ccc1-n1nncc1C1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C28H28N4O3/c33-27(8-2-18-1-7-24-25(12-18)35-17-34-24)30-22-3-5-23(6-4-22)32-26(16-29-31-32)28-13-19-9-20(14-28)11-21(10-19)15-28/h1-8,12,16,19-21H,9-11,13-15,17H2,(H,30,33)

InChI Key

DSIOUKXPNFJEBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04413046

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.477

Distribution Coefficient, logD

6.477

Water Solubility, LogSw

-5.95

Polar Surface Area

66.249

Acid Dissociation Constant (pKa)

12.54

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

K415-0040 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

CORONAVIRUS Library (20774 compounds)

KRAS-Targeted Library (16000 compounds)

PLpro Library (6343 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with K415-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K415-0040?
Check Price and Availability of K415-0040, 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 K415-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K415-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K415-0040
  • 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 K415-0040 available by request