1365-0109 Screening compound: 5-phenyl-2-[(1E)-2-{[(2Z)-5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

1365-0109 Screening compound: 5-phenyl-2-[(1E)-2-{[(2Z)-5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
1365-0109 Screening compound: 5-phenyl-2-[(1E)-2-{[(2Z)-5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 1365-0109
5-phenyl-2-[(1E)-2-{[(2Z)-5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

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

1365-0109

Molecular Formula

C37H35N2O8S2 (C37 H35 N2 O8 S2)

Compound Name

5-phenyl-2-[(1E)-2-{[(2Z)-5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

IUPAC name

5-phenyl-2-[(1E)-2-{[(2Z)-5-phenyl-3-(3-sulfonatopropyl)-23-dihydro-13-benzoxazol-2-ylidene]methyl}but-1-en-1-yl]-3-(3-sulfonatopropyl)-13-benzoxazol-3-ium

SMILES

CC/C(/C=C1\Oc(ccc(-c2ccccc2)c2)c2N1CCCS([O-])(=O)=O)=C\c1[n+](CCCS([O-])(=O)=O)c(cc(cc2)-c3ccccc3)c2o1

InChI

InChI=1S/C37H36N2O8S2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45)/p-1

InChI Key

WBJFYAXVVHNETH-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00643234

Chemical and Physical Properties

Saltdata

(C4H9)3NH+

Molecular Weight

699.83

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.869

Distribution Coefficient, logD

4.869

Water Solubility, LogSw

-4.67

Polar Surface Area

103.551

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.60

1365-0109 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 1365-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1365-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1365-0109
  • 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 1365-0109 available by request