SB21-1173 Screening compound: (2S,4S)-N-(3,4-dimethoxyphenyl)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide

SB21-1173 Screening compound: (2S,4S)-N-(3,4-dimethoxyphenyl)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide
SB21-1173 Screening compound: (2S,4S)-N-(3,4-dimethoxyphenyl)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1173
(2S,4S)-N-(3,4-dimethoxyphenyl)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-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

SB21-1173

Molecular Formula

C21H27FN6O4 (C21 H27 FN6 O4)

Compound Name

(2S,4S)-N-(3,4-dimethoxyphenyl)-4-fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrole-1-carboxamide

IUPAC name

(2S4S)-N-(34-dimethoxyphenyl)-4-fluoro-2-{[4-(pyrrolidine-1-carbonyl)-1H-123-triazol-1-yl]methyl}pyrrolidine-1-carboxamide

SMILES

COc(ccc(NC(N(C1)[C@H](Cn2nnc(C(N3CCCC3)=O)c2)C[C@@H]1F)=O)c1)c1OC

InChI

InChI=1S/C21H27FN6O4/c1-31-18-6-5-15(10-19(18)32-2)23-21(30)28-11-14(22)9-16(28)12-27-13-17(24-25-27)20(29)26-7-3-4-8-26/h5-6,10,13-14,16H,3-4,7-9,11-12H2,1-2H3,(H,23,30)/t14-,16+/m0/s1

InChI Key

ZMABKNPYSFBYAB-GOEBONIOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.184

Distribution Coefficient, logD

1.184

Water Solubility, LogSw

-2.01

Polar Surface Area

84.442

Acid Dissociation Constant (pKa)

12.98

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.38

SB21-1173 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 SB21-1173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1173?
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What is the minimum amount of SB21-1173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1173
  • 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 SB21-1173 available by request