3046-8852 Screening compound: 3-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate

3046-8852 Screening compound: 3-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
3046-8852 Screening compound: 3-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8852
3-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate

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

3046-8852

Molecular Formula

C25H26N2O4 (C25 H26 N2 O4)

Compound Name

3-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate

IUPAC name

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

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c3cc(OC(C)=O)ccc3)C(C)=O)=C2C1=O

InChI

InChI=1S/C25H26N2O4/c1-15(28)27-21-11-6-5-10-19(21)26-20-13-25(3,4)14-22(30)23(20)24(27)17-8-7-9-18(12-17)31-16(2)29/h5-12,24,26H,13-14H2,1-4H3/t24-/m0/s1

InChI Key

UMZZOTBDBDKTRK-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01921794

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.452

Distribution Coefficient, logD

3.222

Water Solubility, LogSw

-3.96

Polar Surface Area

60.655

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

3046-8852 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

Dark Chemical Matter Library (18430 compounds)

Hsp90-Targeted Library (11355 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
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 3046-8852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8852?
Check Price and Availability of 3046-8852, 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 3046-8852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8852
  • 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 3046-8852 available by request