3966-4521 Screening compound: 11-(2,4-dimethoxyphenyl)-10-isobutyryl-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3966-4521 Screening compound: 11-(2,4-dimethoxyphenyl)-10-isobutyryl-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3966-4521 Screening compound: 11-(2,4-dimethoxyphenyl)-10-isobutyryl-3,3-dimethyl-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 3966-4521
11-(2,4-dimethoxyphenyl)-10-isobutyryl-3,3-dimethyl-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

3966-4521

Molecular Formula

C27H32N2O4 (C27 H32 N2 O4)

Compound Name

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

IUPAC name

10-(24-dimethoxyphenyl)-1414-dimethyl-9-(2-methylpropanoyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)C(N(C1c(ccc(OC)c2)c2OC)c(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C27H32N2O4/c1-16(2)26(31)29-21-10-8-7-9-19(21)28-20-14-27(3,4)15-22(30)24(20)25(29)18-12-11-17(32-5)13-23(18)33-6/h7-13,16,25,28H,14-15H2,1-6H3/t25-/m0/s1

InChI Key

BNIZRPPVKJKMQP-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02242017

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.053

Distribution Coefficient, logD

4.824

Water Solubility, LogSw

-4.67

Polar Surface Area

54.610

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.70

3966-4521 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Hsp90-Targeted Library (11355 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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 3966-4521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-4521?
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What is the minimum amount of 3966-4521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-4521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-4521
  • 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 3966-4521 available by request