5236-0378 Screening compound: 11-[4-(tert-butyl)phenyl]-10-isobutyryl-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5236-0378 Screening compound: 11-[4-(tert-butyl)phenyl]-10-isobutyryl-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5236-0378 Screening compound: 11-[4-(tert-butyl)phenyl]-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 5236-0378
11-[4-(tert-butyl)phenyl]-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

5236-0378

Molecular Formula

C29H36N2O2 (C29 H36 N2 O2)

Compound Name

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

IUPAC name

10-(4-tert-butylphenyl)-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(C1c2ccc(C(C)(C)C)cc2)c(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C29H36N2O2/c1-18(2)27(33)31-23-11-9-8-10-21(23)30-22-16-29(6,7)17-24(32)25(22)26(31)19-12-14-20(15-13-19)28(3,4)5/h8-15,18,26,30H,16-17H2,1-7H3/t26-/m0/s1

InChI Key

VFTKHMOCXQDQJR-SANMLTNESA-N

MDL Number (MFCD)

MFCD03194916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.62

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.762

Distribution Coefficient, logD

6.532

Water Solubility, LogSw

-5.75

Polar Surface Area

39.436

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.80

5236-0378 in Drug Discovery

Included in Screening Libraries

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

Anti-infective Library (19449 compounds)

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5236-0378 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0378?
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What is the minimum amount of 5236-0378 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0378
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0378
  • 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 5236-0378 available by request