SB05-0012 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](3-fluoro-4-methoxyphenyl)methanone

SB05-0012 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](3-fluoro-4-methoxyphenyl)methanone
SB05-0012 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](3-fluoro-4-methoxyphenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB05-0012
[(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](3-fluoro-4-methoxyphenyl)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

SB05-0012

Molecular Formula

C23H22F2N4O2 (C23 H22 F2 N4 O2)

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](3-fluoro-4-methoxyphenyl)methanone

IUPAC name

(2R6R)-4-(3-fluoro-4-methoxybenzoyl)-13-(4-fluorophenyl)-141112-tetraazatricyclo[8.3.0.0^{26}]trideca-1012-diene

SMILES

COc(ccc(C(N1C[C@@H]2n3c(-c(cc4)ccc4F)nnc3CCC[C@@H]2C1)=O)c1)c1F

InChI

InChI=1S/C23H22F2N4O2/c1-31-20-10-7-15(11-18(20)25)23(30)28-12-16-3-2-4-21-26-27-22(29(21)19(16)13-28)14-5-8-17(24)9-6-14/h5-11,16,19H,2-4,12-13H2,1H3/t16-,19+/m0/s1

InChI Key

VMHRQYVXILIMBP-QFBILLFUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.911

Distribution Coefficient, logD

2.911

Water Solubility, LogSw

-3.18

Polar Surface Area

50.097

Acid Dissociation Constant (pKa)

16.82

Base Dissociation Constant (pKb)

4.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.78

SB05-0012 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SB05-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB05-0012?
Check Price and Availability of SB05-0012, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB05-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB05-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB05-0012
  • 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 SB05-0012 available by request