4861-0276 Screening compound: 3,3,7,8-tetramethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

4861-0276 Screening compound: 3,3,7,8-tetramethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
4861-0276 Screening compound: 3,3,7,8-tetramethyl-11-(3,4,5-trimethoxyphenyl)-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 4861-0276
3,3,7,8-tetramethyl-11-(3,4,5-trimethoxyphenyl)-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

4861-0276

Molecular Formula

C26H32N2O4 (C26 H32 N2 O4)

Compound Name

3,3,7,8-tetramethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

561414-tetramethyl-10-(345-trimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cc(C)c(C)c2)c2NC2c(cc3OC)cc(OC)c3OC)=C2C1=O

InChI

InChI=1S/C26H32N2O4/c1-14-8-17-18(9-15(14)2)28-24(23-19(27-17)12-26(3,4)13-20(23)29)16-10-21(30-5)25(32-7)22(11-16)31-6/h8-11,24,27-28H,12-13H2,1-7H3/t24-/m0/s1

InChI Key

HEQSNBCMHSCOIC-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03146848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.733

Distribution Coefficient, logD

4.724

Water Solubility, LogSw

-4.50

Polar Surface Area

59.726

Acid Dissociation Constant (pKa)

9.07

Base Dissociation Constant (pKb)

4.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

4861-0276 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4861-0276 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4861-0276?
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What is the minimum amount of 4861-0276 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4861-0276
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4861-0276
  • 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 4861-0276 available by request