3046-8795 Screening compound: 10-acetyl-3,3-dimethyl-11-(3-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8795 Screening compound: 10-acetyl-3,3-dimethyl-11-(3-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8795 Screening compound: 10-acetyl-3,3-dimethyl-11-(3-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8795
10-acetyl-3,3-dimethyl-11-(3-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

3046-8795

Molecular Formula

C26H30N2O3 (C26 H30 N2 O3)

Compound Name

10-acetyl-3,3-dimethyl-11-(3-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

9-acetyl-1414-dimethyl-10-(3-propoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCCOc1cccc(C2N(C(C)=O)c(cccc3)c3NC(CC(C)(C)C3)=C2C3=O)c1

InChI

InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3/t25-/m0/s1

InChI Key

AECKHVBXVWKZPA-VWLOTQADSA-N

MDL Number (MFCD)

MFCD01921804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.018

Distribution Coefficient, logD

4.788

Water Solubility, LogSw

-4.63

Polar Surface Area

47.322

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

3046-8795 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Anti-infective Library (19449 compounds)

Hsp90-Targeted Library (11355 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with 3046-8795 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8795?
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What is the minimum amount of 3046-8795 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8795
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8795
  • 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 3046-8795 available by request