SB66-1139 Screening compound: (5aR,8aR)-1-benzyl-7-[(5-methoxy-1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-1139 Screening compound: (5aR,8aR)-1-benzyl-7-[(5-methoxy-1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-1139 Screening compound: (5aR,8aR)-1-benzyl-7-[(5-methoxy-1-methyl-1H-indol-3-yl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-1139
(5aR,8aR)-1-benzyl-7-[(5-methoxy-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

SB66-1139

Molecular Formula

C26H31N3O2 (C26 H31 N3 O2)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(ccc(OC)c2)c2c(CN(C[C@H]2CCC3)C[C@@H]2N(Cc2ccccc2)C3=O)c1

InChI

InChI=1S/C26H31N3O2/c1-27-15-21(23-13-22(31-2)11-12-24(23)27)17-28-16-20-9-6-10-26(30)29(25(20)18-28)14-19-7-4-3-5-8-19/h3-5,7-8,11-13,15,20,25H,6,9-10,14,16-18H2,1-2H3/t20-,25-/m0/s1

InChI Key

BDKAXQVHBGNKKM-CPJSRVTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.507

Distribution Coefficient, logD

1.327

Water Solubility, LogSw

-3.68

Polar Surface Area

30.372

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

9.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.31

SB66-1139 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 SB66-1139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-1139?
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What is the minimum amount of SB66-1139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-1139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-1139
  • 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 SB66-1139 available by request