S616-4458 Screening compound: (2,5-dimethyl-3-furyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

S616-4458 Screening compound: (2,5-dimethyl-3-furyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone
S616-4458 Screening compound: (2,5-dimethyl-3-furyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-4458
(2,5-dimethyl-3-furyl)[(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

S616-4458

Molecular Formula

C19H23N3O2 (C19 H23 N3 O2)

Compound Name

(2,5-dimethyl-3-furyl)[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

IUPAC name

(1S6R)-3-(25-dimethylfuran-3-carbonyl)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octane

SMILES

Cc1cc(C(N2C[C@@H]3N(Cc4cnccc4)C[C@@H]3CC2)=O)c(C)o1

InChI

InChI=1S/C19H23N3O2/c1-13-8-17(14(2)24-13)19(23)21-7-5-16-11-22(18(16)12-21)10-15-4-3-6-20-9-15/h3-4,6,8-9,16,18H,5,7,10-12H2,1-2H3/t16-,18-/m0/s1

InChI Key

RRUCYPQGVBYPRB-WMZOPIPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.497

Distribution Coefficient, logD

0.611

Water Solubility, LogSw

-1.57

Polar Surface Area

37.266

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

8.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.37

S616-4458 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S616-4458 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S616-4458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-4458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-4458
  • 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 S616-4458 available by request