7616-0420 Screening compound: 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-1,5,3lambda~5~-benzodioxaphosphepin-3-one

7616-0420 Screening compound: 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-1,5,3lambda~5~-benzodioxaphosphepin-3-one
7616-0420 Screening compound: 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-1,5,3lambda~5~-benzodioxaphosphepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 7616-0420
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-1,5,3lambda~5~-benzodioxaphosphepin-3-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

7616-0420

Molecular Formula

C15H12ClN2O3PS (C15 H12 ClN2 O3 PS)

Compound Name

3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-1,5,3lambda~5~-benzodioxaphosphepin-3-one

IUPAC name

3-[(6-chloro-13-benzothiazol-2-yl)amino]-34-dihydro-2H-153lambda5-benzodioxaphosphepin-3-one

SMILES

O=P1(COc(cccc2)c2OC1)Nc1nc(ccc(Cl)c2)c2s1

InChI

InChI=1S/C15H12ClN2O3PS/c16-10-5-6-11-14(7-10)23-15(17-11)18-22(19)8-20-12-3-1-2-4-13(12)21-9-22/h1-7H,8-9H2,(H,17,18,19)

InChI Key

MAWYEQIVXZCLOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021774

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.76

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.998

Distribution Coefficient, logD

3.998

Water Solubility, LogSw

-4.41

Polar Surface Area

54.170

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

-0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

7616-0420 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 7616-0420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7616-0420?
Check Price and Availability of 7616-0420, 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 7616-0420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7616-0420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7616-0420
  • 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 7616-0420 available by request