C677-0200 Screening compound: methyl 4-(2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

C677-0200 Screening compound: methyl 4-(2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
C677-0200 Screening compound: methyl 4-(2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0200
methyl 4-(2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

C677-0200

Molecular Formula

C25H25N5O4S (C25 H25 N5 O4 S)

Compound Name

methyl 4-(2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 4-(2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

Cn1c(Cc(n2-c(cc3)ccc3OC)nnc2SCC(Nc(cc2)ccc2C(OC)=O)=O)ccc1

InChI

InChI=1S/C25H25N5O4S/c1-29-14-4-5-20(29)15-22-27-28-25(30(22)19-10-12-21(33-2)13-11-19)35-16-23(31)26-18-8-6-17(7-9-18)24(32)34-3/h4-14H,15-16H2,1-3H3,(H,26,31)

InChI Key

PSRSJYUBLTYQQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.909

Distribution Coefficient, logD

3.909

Water Solubility, LogSw

-4.11

Polar Surface Area

80.453

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C677-0200 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C677-0200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0200?
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What is the minimum amount of C677-0200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0200
  • 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 C677-0200 available by request