C798-1100 Screening compound: N~1~-allyl-4-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]butanamide

C798-1100 Screening compound: N~1~-allyl-4-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]butanamide
C798-1100 Screening compound: N~1~-allyl-4-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-1100
N~1~-allyl-4-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]butanamide

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

C798-1100

Molecular Formula

C19H19N3O2S (C19 H19 N3 O2 S)

Compound Name

N~1~-allyl-4-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]butanamide

IUPAC name

4-{9-oxo-2-thia-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-yl}-N-(prop-2-en-1-yl)butanamide

SMILES

C=CCNC(CCCN(c(cccc1)c1Sc1ncccc11)C1=O)=O

InChI

InChI=1S/C19H19N3O2S/c1-2-11-20-17(23)10-6-13-22-15-8-3-4-9-16(15)25-18-14(19(22)24)7-5-12-21-18/h2-5,7-9,12H,1,6,10-11,13H2,(H,20,23)

InChI Key

KMRCBJHOAJNUEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.944

Distribution Coefficient, logD

1.944

Water Solubility, LogSw

-2.69

Polar Surface Area

51.016

Acid Dissociation Constant (pKa)

13.69

Base Dissociation Constant (pKb)

5.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

C798-1100 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C798-1100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-1100?
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What is the minimum amount of C798-1100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-1100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-1100
  • 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 C798-1100 available by request