3616-1513 Screening compound: N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

3616-1513 Screening compound: N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
3616-1513 Screening compound: N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3616-1513
N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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

3616-1513

Molecular Formula

C22H18N4O3 (C22 H18 N4 O3)

Compound Name

N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

IUPAC name

N-(6-methyl-2-phenyl-2H-123-benzotriazol-5-yl)-23-dihydro-14-benzodioxine-6-carboxamide

SMILES

Cc1cc2nn(-c3ccccc3)nc2cc1NC(c(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C22H18N4O3/c1-14-11-18-19(25-26(24-18)16-5-3-2-4-6-16)13-17(14)23-22(27)15-7-8-20-21(12-15)29-10-9-28-20/h2-8,11-13H,9-10H2,1H3,(H,23,27)

InChI Key

CTKAZSYDZQMSDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02577357

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.118

Distribution Coefficient, logD

3.114

Water Solubility, LogSw

-3.24

Polar Surface Area

62.489

Acid Dissociation Constant (pKa)

9.53

Base Dissociation Constant (pKb)

0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

3616-1513 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system

References: we are preparing a list of scientific research reports with 3616-1513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3616-1513?
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What is the minimum amount of 3616-1513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3616-1513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3616-1513
  • 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 3616-1513 available by request