C604-0123 Screening compound: 4-[2-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(3-isopropoxypropyl)butanamide

C604-0123 Screening compound: 4-[2-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(3-isopropoxypropyl)butanamide
C604-0123 Screening compound: 4-[2-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(3-isopropoxypropyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C604-0123
4-[2-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(3-isopropoxypropyl)butanamide

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

C604-0123

Molecular Formula

C28H31FN4O4S2 (C28 H31 FN4 O4 S2)

Compound Name

4-[2-{[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(3-isopropoxypropyl)butanamide

IUPAC name

4-[4-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-6-oxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-5-yl]-N-[3-(propan-2-yloxy)propyl]butanamide

SMILES

CC(C)OCCCNC(CCCN(C1=O)C(SCC(Nc(cc2)ccc2F)=O)=Nc2c1sc1c2cccc1)=O

InChI

InChI=1S/C28H31FN4O4S2/c1-18(2)37-16-6-14-30-23(34)9-5-15-33-27(36)26-25(21-7-3-4-8-22(21)39-26)32-28(33)38-17-24(35)31-20-12-10-19(29)11-13-20/h3-4,7-8,10-13,18H,5-6,9,14-17H2,1-2H3,(H,30,34)(H,31,35)

InChI Key

DEEUVKISVPOZNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14775149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

570.71

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.464

Distribution Coefficient, logD

3.464

Water Solubility, LogSw

-3.84

Polar Surface Area

79.179

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

C604-0123 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C604-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C604-0123?
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What is the minimum amount of C604-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C604-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C604-0123
  • 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 C604-0123 available by request