C677-0064 Screening compound: 2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide

C677-0064 Screening compound: 2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide
C677-0064 Screening compound: 2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0064
2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide

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

C677-0064

Molecular Formula

C23H29N5O2S (C23 H29 N5 O2 S)

Compound Name

2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-124-triazol-3-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]acetamide

SMILES

Cn1c(Cc(n2CCc3ccccc3)nnc2SCC(NCC2OCCC2)=O)ccc1

InChI

InChI=1S/C23H29N5O2S/c1-27-12-5-9-19(27)15-21-25-26-23(28(21)13-11-18-7-3-2-4-8-18)31-17-22(29)24-16-20-10-6-14-30-20/h2-5,7-9,12,20H,6,10-11,13-17H2,1H3,(H,24,29)/t20-/m1/s1

InChI Key

OOLMJXFVJOOEHI-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD04471521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.328

Distribution Coefficient, logD

2.328

Water Solubility, LogSw

-2.57

Polar Surface Area

60.947

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

5.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

C677-0064 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Pool

References: we are preparing a list of scientific research reports with C677-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0064?
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What is the minimum amount of C677-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0064
  • 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 C677-0064 available by request