SB36-1017 Screening compound: ((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(1H-indol-4-yl)methanone

SB36-1017 Screening compound: ((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(1H-indol-4-yl)methanone
SB36-1017 Screening compound: ((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(1H-indol-4-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB36-1017
((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(1H-indol-4-yl)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

SB36-1017

Molecular Formula

C21H22F2N6O2 (C21 H22 F2 N6 O2)

Compound Name

((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(1H-indol-4-yl)methanone

IUPAC name

4-[(2S)-44-difluoro-2-{[4-(pyrrolidine-1-carbonyl)-1H-123-triazol-1-yl]methyl}pyrrolidine-1-carbonyl]-1H-indole

SMILES

O=C(c1cn(C[C@H](CC(C2)(F)F)N2C(c2c(cc[nH]3)c3ccc2)=O)nn1)N1CCCC1

InChI

InChI=1S/C21H22F2N6O2/c22-21(23)10-14(11-28-12-18(25-26-28)20(31)27-8-1-2-9-27)29(13-21)19(30)16-4-3-5-17-15(16)6-7-24-17/h3-7,12,14,24H,1-2,8-11,13H2/t14-/m1/s1

InChI Key

TUMWMVAJZWSVEM-CQSZACIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.885

Distribution Coefficient, logD

1.885

Water Solubility, LogSw

-2.65

Polar Surface Area

70.141

Acid Dissociation Constant (pKa)

17.81

Base Dissociation Constant (pKb)

-2.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

SB36-1017 in Drug Discovery

Included in Screening Libraries

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 SB36-1017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB36-1017?
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What is the minimum amount of SB36-1017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB36-1017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB36-1017
  • 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 SB36-1017 available by request