SB66-1016 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-1016 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-1016 Screening compound: (5aR,8aR)-1-(3-fluorobenzyl)-7-[(1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-1016
(5aR,8aR)-1-(3-fluorobenzyl)-7-[(1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

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

SB66-1016

Molecular Formula

C25H28FN3O (C25 H28 FN3 O)

Compound Name

(5aR,8aR)-1-(3-fluorobenzyl)-7-[(1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

IUPAC name

(5aR8aR)-1-[(3-fluorophenyl)methyl]-7-[(1-methyl-1H-indol-3-yl)methyl]-decahydropyrrolo[34-b]azepin-2-one

SMILES

Cn1c(cccc2)c2c(CN(C[C@H]2CCC3)C[C@@H]2N(Cc2cccc(F)c2)C3=O)c1

InChI

InChI=1S/C25H28FN3O/c1-27-14-20(22-9-2-3-10-23(22)27)16-28-15-19-7-5-11-25(30)29(24(19)17-28)13-18-6-4-8-21(26)12-18/h2-4,6,8-10,12,14,19,24H,5,7,11,13,15-17H2,1H3/t19-,24+/m1/s1

InChI Key

PVCNOAXZTDSQLO-DVECYGJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.52

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.553

Distribution Coefficient, logD

1.114

Water Solubility, LogSw

-3.77

Polar Surface Area

22.828

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

9.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

SB66-1016 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with SB66-1016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-1016?
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What is the minimum amount of SB66-1016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-1016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-1016
  • 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 SB66-1016 available by request