C304-4779 Screening compound: [4-(1,3-benzodioxol-5-ylmethyl)piperazino](11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone

C304-4779 Screening compound: [4-(1,3-benzodioxol-5-ylmethyl)piperazino](11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone
C304-4779 Screening compound: [4-(1,3-benzodioxol-5-ylmethyl)piperazino](11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound C304-4779
[4-(1,3-benzodioxol-5-ylmethyl)piperazino](11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone

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

C304-4779

Molecular Formula

C29H29N3O3S (C29 H29 N3 O3 S)

Compound Name

[4-(1,3-benzodioxol-5-ylmethyl)piperazino](11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone

IUPAC name

6-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-10-propyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)4691214-heptaene

SMILES

CCCC1=Nc(cc(cc2)C(N3CCN(Cc(cc4)cc5c4OCO5)CC3)=O)c2Sc2c1cccc2

InChI

InChI=1S/C29H29N3O3S/c1-2-5-23-22-6-3-4-7-27(22)36-28-11-9-21(17-24(28)30-23)29(33)32-14-12-31(13-15-32)18-20-8-10-25-26(16-20)35-19-34-25/h3-4,6-11,16-17H,2,5,12-15,18-19H2,1H3

InChI Key

ADHYWHLBXWIXFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26964628

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.060

Distribution Coefficient, logD

4.868

Water Solubility, LogSw

-4.49

Polar Surface Area

45.535

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C304-4779 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C304-4779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C304-4779?
Check Price and Availability of C304-4779, 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 C304-4779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C304-4779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C304-4779
  • 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 C304-4779 available by request