D487-0077 Screening compound: (2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

D487-0077 Screening compound: (2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
D487-0077 Screening compound: (2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D487-0077
(2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

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

D487-0077

Molecular Formula

C25H25N3O5S (C25 H25 N3 O5 S)

Compound Name

(2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

IUPAC name

(2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[5-methyl-4-(2-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-6-yl)-13-thiazol-2-yl]prop-2-enamide

SMILES

CCOc(ccc(/C=C/C(Nc1nc(-c(cc2)cc(N3)c2OC(C)C3=O)c(C)s1)=O)c1)c1OC

InChI

InChI=1S/C25H25N3O5S/c1-5-32-20-9-6-16(12-21(20)31-4)7-11-22(29)27-25-28-23(15(3)34-25)17-8-10-19-18(13-17)26-24(30)14(2)33-19/h6-14H,5H2,1-4H3,(H,26,30)(H,27,28,29)/t14-/m1/s1

InChI Key

MGXMYVILEDAJFA-CQSZACIVSA-N

MDL Number (MFCD)

MFCD10090208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.979

Distribution Coefficient, logD

4.979

Water Solubility, LogSw

-4.61

Polar Surface Area

81.111

Acid Dissociation Constant (pKa)

10.63

Base Dissociation Constant (pKb)

-1.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

D487-0077 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

SmartTM Library (51161 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with D487-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D487-0077?
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What is the minimum amount of D487-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D487-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D487-0077
  • 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 D487-0077 available by request