SB21-1085 Screening compound: 1-[((2S,4S)-4-fluoro-1-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide

SB21-1085 Screening compound: 1-[((2S,4S)-4-fluoro-1-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide
SB21-1085 Screening compound: 1-[((2S,4S)-4-fluoro-1-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}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 SB21-1085
1-[((2S,4S)-4-fluoro-1-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}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

SB21-1085

Molecular Formula

C20H29FN6O3 (C20 H29 FN6 O3)

Compound Name

1-[((2S,4S)-4-fluoro-1-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}tetrahydro-1H-pyrrol-2-yl)methyl]-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-{[(2S4S)-4-fluoro-1-[1-(2-methoxyethyl)-25-dimethyl-1H-pyrrole-3-carbonyl]pyrrolidin-2-yl]methyl}-NN-dimethyl-1H-123-triazole-4-carboxamide

SMILES

Cc1cc(C(N(C2)[C@H](Cn3nnc(C(N(C)C)=O)c3)C[C@@H]2F)=O)c(C)n1CCOC

InChI

InChI=1S/C20H29FN6O3/c1-13-8-17(14(2)26(13)6-7-30-5)19(28)27-10-15(21)9-16(27)11-25-12-18(22-23-25)20(29)24(3)4/h8,12,15-16H,6-7,9-11H2,1-5H3/t15-,16+/m0/s1

InChI Key

KWFHOEPKUYPWIK-JKSUJKDBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.157

Distribution Coefficient, logD

-0.157

Water Solubility, LogSw

-1.19

Polar Surface Area

69.860

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

-3.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

SB21-1085 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 SB21-1085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1085?
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What is the minimum amount of SB21-1085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1085
  • 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 SB21-1085 available by request