K621-0039 Screening compound: N~1~-ethyl-N~1~-(3-methylphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K621-0039 Screening compound: N~1~-ethyl-N~1~-(3-methylphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K621-0039 Screening compound: N~1~-ethyl-N~1~-(3-methylphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K621-0039
N~1~-ethyl-N~1~-(3-methylphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

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

K621-0039

Molecular Formula

C27H28N4O4 (C27 H28 N4 O4)

Compound Name

N~1~-ethyl-N~1~-(3-methylphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

IUPAC name

N-ethyl-N-(3-methylphenyl)-3-nitro-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

CCN(C(c(cc1)cc([N+]([O-])=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)c1cc(C)ccc1

InChI

InChI=1S/C27H28N4O4/c1-3-29(22-7-4-6-18(2)12-22)27(33)20-10-11-24(25(14-20)31(34)35)28-15-19-13-21(17-28)23-8-5-9-26(32)30(23)16-19/h4-12,14,19,21H,3,13,15-17H2,1-2H3

InChI Key

KQDBVTGBKMNMBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656832

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.590

Distribution Coefficient, logD

4.590

Water Solubility, LogSw

-4.48

Polar Surface Area

67.517

Acid Dissociation Constant (pKa)

24.80

Base Dissociation Constant (pKb)

-1.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

K621-0039 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 K621-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K621-0039?
Check Price and Availability of K621-0039, 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 K621-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K621-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K621-0039
  • 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 K621-0039 available by request