3660-0468A Screening compound: N6-ethyl-N4,N4-dimethyl-7-nitro-N6-phenyl-2,1,3-benzoxadiazole-4,6-diamine

3660-0468A Screening compound: N6-ethyl-N4,N4-dimethyl-7-nitro-N6-phenyl-2,1,3-benzoxadiazole-4,6-diamine
3660-0468A Screening compound: N6-ethyl-N4,N4-dimethyl-7-nitro-N6-phenyl-2,1,3-benzoxadiazole-4,6-diamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 3660-0468A
N6-ethyl-N4,N4-dimethyl-7-nitro-N6-phenyl-2,1,3-benzoxadiazole-4,6-diamine

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

3660-0468A

Molecular Formula

C16H17N5O3 (C16 H17 N5 O3)

Compound Name

N6-ethyl-N4,N4-dimethyl-7-nitro-N6-phenyl-2,1,3-benzoxadiazole-4,6-diamine

IUPAC name

N6-ethyl-N4N4-dimethyl-7-nitro-N6-phenyl-213-benzoxadiazole-46-diamine

SMILES

CCN(c1ccccc1)c(cc(c1nonc11)N(C)C)c1[N+]([O-])=O

InChI

InChI=1S/C16H17N5O3/c1-4-20(11-8-6-5-7-9-11)13-10-12(19(2)3)14-15(18-24-17-14)16(13)21(22)23/h5-10H,4H2,1-3H3

InChI Key

IOXFXZFTKRDFLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03603583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.351

Distribution Coefficient, logD

4.351

Water Solubility, LogSw

-4.44

Polar Surface Area

74.233

Acid Dissociation Constant (pKa)

25.98

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3660-0468A in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3660-0468A chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3660-0468A?
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What is the minimum amount of 3660-0468A you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3660-0468A
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3660-0468A
  • 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 3660-0468A available by request