S616-0398 Screening compound: 1H-indazol-3-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

S616-0398 Screening compound: 1H-indazol-3-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone
S616-0398 Screening compound: 1H-indazol-3-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-0398
1H-indazol-3-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-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

S616-0398

Molecular Formula

C20H21N5O (C20 H21 N5 O)

Compound Name

1H-indazol-3-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

IUPAC name

3-[(1S6R)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octane-3-carbonyl]-1H-indazole

SMILES

O=C(c1n[nH]c2c1cccc2)N1C[C@@H]2N(Cc3cnccc3)C[C@@H]2CC1

InChI

InChI=1S/C20H21N5O/c26-20(19-16-5-1-2-6-17(16)22-23-19)24-9-7-15-12-25(18(15)13-24)11-14-4-3-8-21-10-14/h1-6,8,10,15,18H,7,9,11-13H2,(H,22,23)/t15-,18-/m0/s1

InChI Key

WAFKGWAATQEFPC-YJBOKZPZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.516

Distribution Coefficient, logD

0.325

Water Solubility, LogSw

-1.61

Polar Surface Area

52.765

Acid Dissociation Constant (pKa)

14.84

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S616-0398 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S616-0398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-0398?
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What is the minimum amount of S616-0398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-0398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-0398
  • 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 S616-0398 available by request