4036-0055 Screening compound: 6,6-dimethyl-2-(2-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

4036-0055 Screening compound: 6,6-dimethyl-2-(2-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane
4036-0055 Screening compound: 6,6-dimethyl-2-(2-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane alternative view

Chemical Structure Depiction of ChemDiv screening compound 4036-0055
6,6-dimethyl-2-(2-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

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

4036-0055

Molecular Formula

C17H22N4O4 (C17 H22 N4 O4)

Compound Name

6,6-dimethyl-2-(2-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane

IUPAC name

66-dimethyl-2-(2-methylphenyl)-57-dinitro-13-diazatricyclo[3.3.1.1^{37}]decane

SMILES

CC(C)(C(C1)(CN(C2)C(c3c(C)cccc3)N1C1)[N+]([O-])=O)C12[N+]([O-])=O

InChI

InChI=1S/C17H22N4O4/c1-12-6-4-5-7-13(12)14-18-8-16(20(22)23)9-19(14)11-17(10-18,21(24)25)15(16,2)3/h4-7,14H,8-11H2,1-3H3

InChI Key

LTNOVTVITUYIKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02764225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.851

Distribution Coefficient, logD

2.851

Water Solubility, LogSw

-3.01

Polar Surface Area

71.782

Acid Dissociation Constant (pKa)

28.43

Base Dissociation Constant (pKb)

3.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

64.70

4036-0055 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4036-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4036-0055?
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What is the minimum amount of 4036-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4036-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4036-0055
  • 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 4036-0055 available by request