C794-1601 Screening compound: N-[4-(AMINOSULFONYL)PHENETHYL]-1-(5-{2-[(4-ETHOXYANILINO)METHYL]-1H-PYRROL-1-YL}-1,3,4-THIADIAZOL-2-YL)-4-PIPERIDINECARBOXAMIDE

C794-1601 Screening compound: N-[4-(AMINOSULFONYL)PHENETHYL]-1-(5-{2-[(4-ETHOXYANILINO)METHYL]-1H-PYRROL-1-YL}-1,3,4-THIADIAZOL-2-YL)-4-PIPERIDINECARBOXAMIDE
C794-1601 Screening compound: N-[4-(AMINOSULFONYL)PHENETHYL]-1-(5-{2-[(4-ETHOXYANILINO)METHYL]-1H-PYRROL-1-YL}-1,3,4-THIADIAZOL-2-YL)-4-PIPERIDINECARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1601
N-[4-(AMINOSULFONYL)PHENETHYL]-1-(5-{2-[(4-ETHOXYANILINO)METHYL]-1H-PYRROL-1-YL}-1,3,4-THIADIAZOL-2-YL)-4-PIPERIDINECARBOXAMIDE

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

C794-1601

Molecular Formula

C29H35N7O4S2 (C29 H35 N7 O4 S2)

Compound Name

N-[4-(AMINOSULFONYL)PHENETHYL]-1-(5-{2-[(4-ETHOXYANILINO)METHYL]-1H-PYRROL-1-YL}-1,3,4-THIADIAZOL-2-YL)-4-PIPERIDINECARBOXAMIDE

IUPAC name

1-[5-(2-{[(4-ethoxyphenyl)amino]methyl}-1H-pyrrol-1-yl)-134-thiadiazol-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-4-carboxamide

SMILES

CCOc(cc1)ccc1NCc1cccn1-c1nnc(N(CC2)CCC2C(NCCc(cc2)ccc2S(N)(=O)=O)=O)s1

InChI

InChI=1S/C29H35N7O4S2/c1-2-40-25-9-7-23(8-10-25)32-20-24-4-3-17-36(24)29-34-33-28(41-29)35-18-14-22(15-19-35)27(37)31-16-13-21-5-11-26(12-6-21)42(30,38)39/h3-12,17,22,32H,2,13-16,18-20H2,1H3,(H,31,37)(H2,30,38,39)

InChI Key

DRUGBJDMRITTDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

609.77

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.251

Distribution Coefficient, logD

3.251

Water Solubility, LogSw

-3.47

Polar Surface Area

121.570

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.48

C794-1601 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with C794-1601 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1601?
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What is the minimum amount of C794-1601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1601
  • 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 C794-1601 available by request