SB05-0010 Screening compound: (6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl (5-chloro-2-thienyl) sulfone

SB05-0010 Screening compound: (6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl (5-chloro-2-thienyl) sulfone
SB05-0010 Screening compound: (6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl (5-chloro-2-thienyl) sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB05-0010
(6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl (5-chloro-2-thienyl) sulfone

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

SB05-0010

Molecular Formula

C19H18ClFN4O2S2 (C19 H18 ClFN4 O2 S2)

Compound Name

(6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl (5-chloro-2-thienyl) sulfone

IUPAC name

(2R6R)-4-[(5-chlorothiophen-2-yl)sulfonyl]-13-(4-fluorophenyl)-141112-tetraazatricyclo[8.3.0.0^{26}]trideca-1012-diene

SMILES

O=S(c(s1)ccc1Cl)(N1C[C@@H]2n3c(-c(cc4)ccc4F)nnc3CCC[C@@H]2C1)=O

InChI

InChI=1S/C19H18ClFN4O2S2/c20-16-8-9-18(28-16)29(26,27)24-10-13-2-1-3-17-22-23-19(25(17)15(13)11-24)12-4-6-14(21)7-5-12/h4-9,13,15H,1-3,10-11H2/t13-,15+/m0/s1

InChI Key

JTVDMOKLOLKYBL-DZGCQCFKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.508

Distribution Coefficient, logD

3.508

Water Solubility, LogSw

-4.06

Polar Surface Area

58.548

Acid Dissociation Constant (pKa)

16.60

Base Dissociation Constant (pKb)

3.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.84

SB05-0010 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SB05-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB05-0010?
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What is the minimum amount of SB05-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB05-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB05-0010
  • 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 SB05-0010 available by request