S616-0394 Screening compound: 1H-indol-2-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

S616-0394 Screening compound: 1H-indol-2-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone
S616-0394 Screening compound: 1H-indol-2-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 S616-0394
1H-indol-2-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

S616-0394

Molecular Formula

C21H22N4O (C21 H22 N4 O)

Compound Name

1H-indol-2-yl[(1S,6R)-8-(3-pyridylmethyl)-3,8-diazabicyclo[4.2.0]oct-3-yl]methanone

IUPAC name

2-[(1S6R)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octane-3-carbonyl]-1H-indole

SMILES

O=C(c1cc(cccc2)c2[nH]1)N1C[C@@H]2N(Cc3cnccc3)C[C@@H]2CC1

InChI

InChI=1S/C21H22N4O/c26-21(19-10-16-5-1-2-6-18(16)23-19)24-9-7-17-13-25(20(17)14-24)12-15-4-3-8-22-11-15/h1-6,8,10-11,17,20,23H,7,9,12-14H2/t17-,20-/m0/s1

InChI Key

RUDYFILQYLLRIA-PXNSSMCTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.487

Distribution Coefficient, logD

1.299

Water Solubility, LogSw

-2.85

Polar Surface Area

38.868

Acid Dissociation Constant (pKa)

15.07

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.33

S616-0394 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 S616-0394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-0394?
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What is the minimum amount of S616-0394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-0394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-0394
  • 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 S616-0394 available by request