SB21-1015 Screening compound: 1-({(2S,4S)-4-fluoro-1-[2-(1H-indol-3-yl)acetyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide

SB21-1015 Screening compound: 1-({(2S,4S)-4-fluoro-1-[2-(1H-indol-3-yl)acetyl]tetrahydro-1H-pyrrol-2-yl}methyl)-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide
SB21-1015 Screening compound: 1-({(2S,4S)-4-fluoro-1-[2-(1H-indol-3-yl)acetyl]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 SB21-1015
1-({(2S,4S)-4-fluoro-1-[2-(1H-indol-3-yl)acetyl]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

SB21-1015

Molecular Formula

C20H23FN6O2 (C20 H23 FN6 O2)

Compound Name

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

IUPAC name

1-{[(2S4S)-4-fluoro-1-[2-(1H-indol-3-yl)acetyl]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(Cc2c[nH]c3c2cccc3)=O)nn1)=O

InChI

InChI=1S/C20H23FN6O2/c1-25(2)20(29)18-12-26(24-23-18)11-15-8-14(21)10-27(15)19(28)7-13-9-22-17-6-4-3-5-16(13)17/h3-6,9,12,14-15,22H,7-8,10-11H2,1-2H3/t14-,15+/m0/s1

InChI Key

PLLVAESHYLIBQU-LSDHHAIUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.537

Distribution Coefficient, logD

0.537

Water Solubility, LogSw

-1.75

Polar Surface Area

68.690

Acid Dissociation Constant (pKa)

18.65

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

SB21-1015 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 SB21-1015 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1015?
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What is the minimum amount of SB21-1015 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1015
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1015
  • 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 SB21-1015 available by request