SB21-1009 Screening compound: 1-({(2S,4S)-4-fluoro-1-[4-(1H-indol-3-yl)butanoyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide

SB21-1009 Screening compound: 1-({(2S,4S)-4-fluoro-1-[4-(1H-indol-3-yl)butanoyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide
SB21-1009 Screening compound: 1-({(2S,4S)-4-fluoro-1-[4-(1H-indol-3-yl)butanoyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1009
1-({(2S,4S)-4-fluoro-1-[4-(1H-indol-3-yl)butanoyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide

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

SB21-1009

Molecular Formula

C22H27FN6O2 (C22 H27 FN6 O2)

Compound Name

1-({(2S,4S)-4-fluoro-1-[4-(1H-indol-3-yl)butanoyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-{[(2S4S)-4-fluoro-1-[4-(1H-indol-3-yl)butanoyl]pyrrolidin-2-yl]methyl}-NN-dimethyl-1H-123-triazole-4-carboxamide

SMILES

CN(C)C(c1cn(C[C@H](C[C@@H](C2)F)N2C(CCCc2c[nH]c3c2cccc3)=O)nn1)=O

InChI

InChI=1S/C22H27FN6O2/c1-27(2)22(31)20-14-28(26-25-20)13-17-10-16(23)12-29(17)21(30)9-5-6-15-11-24-19-8-4-3-7-18(15)19/h3-4,7-8,11,14,16-17,24H,5-6,9-10,12-13H2,1-2H3/t16-,17+/m0/s1

InChI Key

TVTDTZRPEOVEQI-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.117

Distribution Coefficient, logD

1.117

Water Solubility, LogSw

-1.98

Polar Surface Area

68.690

Acid Dissociation Constant (pKa)

18.49

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

SB21-1009 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 SB21-1009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1009?
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What is the minimum amount of SB21-1009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1009
  • 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 SB21-1009 available by request