V001-5179 Screening compound: 2-[({4-[3-(2H-1,3-benzodioxol-5-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methyl)sulfanyl]-6-nitro-1,3-benzothiazole

V001-5179 Screening compound: 2-[({4-[3-(2H-1,3-benzodioxol-5-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methyl)sulfanyl]-6-nitro-1,3-benzothiazole
V001-5179 Screening compound: 2-[({4-[3-(2H-1,3-benzodioxol-5-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methyl)sulfanyl]-6-nitro-1,3-benzothiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-5179
2-[({4-[3-(2H-1,3-benzodioxol-5-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methyl)sulfanyl]-6-nitro-1,3-benzothiazole

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

V001-5179

Molecular Formula

C29H25N3O6S2 (C29 H25 N3 O6 S2)

Compound Name

2-[({4-[3-(2H-1,3-benzodioxol-5-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methyl)sulfanyl]-6-nitro-1,3-benzothiazole

IUPAC name

2-[({4-[3-(2H-13-benzodioxol-5-yloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}methyl)sulfanyl]-6-nitro-13-benzothiazole

SMILES

[O-][N+](c(cc1)cc2c1nc(SCc(cc1)ccc1C(N(C(CC1)C3)C1CC3Oc(cc1)cc3c1OCO3)=O)s2)=O

InChI

InChI=1S/C29H25N3O6S2/c33-28(31-19-5-6-20(31)12-23(11-19)38-22-8-10-25-26(14-22)37-16-36-25)18-3-1-17(2-4-18)15-39-29-30-24-9-7-21(32(34)35)13-27(24)40-29/h1-4,7-10,13-14,19-20,23H,5-6,11-12,15-16H2

InChI Key

GSUUOODNYCWLJU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945385

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.242

Distribution Coefficient, logD

4.242

Water Solubility, LogSw

-4.50

Polar Surface Area

81.327

Acid Dissociation Constant (pKa)

23.88

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.00

V001-5179 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 V001-5179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-5179?
Check Price and Availability of V001-5179, 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 V001-5179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-5179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-5179
  • 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 V001-5179 available by request