3046-8711 Screening compound: 11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-1-oxo-N~10~-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide

3046-8711 Screening compound: 11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-1-oxo-N~10~-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide
3046-8711 Screening compound: 11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-1-oxo-N~10~-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8711
11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-1-oxo-N~10~-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide

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

3046-8711

Molecular Formula

C29H27N3O3S (C29 H27 N3 O3 S)

Compound Name

11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-1-oxo-N~10~-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide

IUPAC name

10-(2H-13-benzodioxol-5-yl)-1414-dimethyl-12-oxo-N-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraene-9-carbothioamide

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c(cc3)cc4c3OCO4)C(Nc3ccccc3)=S)=C2C1=O

InChI

InChI=1S/C29H27N3O3S/c1-29(2)15-21-26(23(33)16-29)27(18-12-13-24-25(14-18)35-17-34-24)32(22-11-7-6-10-20(22)31-21)28(36)30-19-8-4-3-5-9-19/h3-14,27,31H,15-17H2,1-2H3,(H,30,36)/t27-/m0/s1

InChI Key

SOIPOQINGZPRQF-MHZLTWQESA-N

MDL Number (MFCD)

MFCD01919291

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.132

Distribution Coefficient, logD

6.124

Water Solubility, LogSw

-5.52

Polar Surface Area

50.530

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

1.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

3046-8711 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3046-8711 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8711?
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What is the minimum amount of 3046-8711 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8711
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8711
  • 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 3046-8711 available by request