SB35-0014 Screening compound: 5-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]-3-methyl-1H-1,2,4-triazole

SB35-0014 Screening compound: 5-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]-3-methyl-1H-1,2,4-triazole
SB35-0014 Screening compound: 5-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]-3-methyl-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound SB35-0014
5-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]-3-methyl-1H-1,2,4-triazole

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

SB35-0014

Molecular Formula

C16H18F2N4O2 (C16 H18 F2 N4 O2)

Compound Name

5-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]-3-methyl-1H-1,2,4-triazole

IUPAC name

5-[(2S)-1-[(23-dihydro-14-benzodioxin-6-yl)methyl]-44-difluoropyrrolidin-2-yl]-3-methyl-1H-124-triazole

SMILES

Cc1n[nH]c([C@H](C2)N(Cc(cc3)cc4c3OCCO4)CC2(F)F)n1

InChI

InChI=1S/C16H18F2N4O2/c1-10-19-15(21-20-10)12-7-16(17,18)9-22(12)8-11-2-3-13-14(6-11)24-5-4-23-13/h2-3,6,12H,4-5,7-9H2,1H3,(H,19,20,21)/t12-/m1/s1

InChI Key

FRGVHHHLQXQARU-GFCCVEGCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.197

Distribution Coefficient, logD

1.195

Water Solubility, LogSw

-2.07

Polar Surface Area

53.351

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

4.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

SB35-0014 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB35-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB35-0014?
Check Price and Availability of SB35-0014, 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 SB35-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB35-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB35-0014
  • 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 SB35-0014 available by request