3703-0077 Screening compound: (5E)-5-{[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

3703-0077 Screening compound: (5E)-5-{[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
3703-0077 Screening compound: (5E)-5-{[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3703-0077
(5E)-5-{[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

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

3703-0077

Molecular Formula

C21H20BrN3O5 (C21 H20 BrN3 O5)

Compound Name

(5E)-5-{[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-{[4-bromo-5-(morpholin-4-yl)furan-2-yl]methylidene}-1-(35-dimethylphenyl)-13-diazinane-246-trione

SMILES

Cc1cc(N(C(/C(/C(N2)=O)=C/c3cc(Br)c(N4CCOCC4)o3)=O)C2=O)cc(C)c1

InChI

InChI=1S/C21H20BrN3O5/c1-12-7-13(2)9-14(8-12)25-19(27)16(18(26)23-21(25)28)10-15-11-17(22)20(30-15)24-3-5-29-6-4-24/h7-11H,3-6H2,1-2H3,(H,23,26,28)

InChI Key

NYIISRPAHNPUTM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02917407

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.156

Distribution Coefficient, logD

3.139

Water Solubility, LogSw

-3.24

Polar Surface Area

73.133

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

-5.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

3703-0077 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3703-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3703-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3703-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3703-0077
  • 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 3703-0077 available by request