E544-0478 Screening compound: N~1~-(2,5-dimethylphenyl)-2-{[6-(hydroxymethyl)-9-methyl-2-(4-methylphenyl)-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}butanamide

E544-0478 Screening compound: N~1~-(2,5-dimethylphenyl)-2-{[6-(hydroxymethyl)-9-methyl-2-(4-methylphenyl)-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}butanamide
E544-0478 Screening compound: N~1~-(2,5-dimethylphenyl)-2-{[6-(hydroxymethyl)-9-methyl-2-(4-methylphenyl)-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E544-0478
N~1~-(2,5-dimethylphenyl)-2-{[6-(hydroxymethyl)-9-methyl-2-(4-methylphenyl)-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}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

E544-0478

Molecular Formula

C31H32N4O3S (C31 H32 N4 O3 S)

Compound Name

N~1~-(2,5-dimethylphenyl)-2-{[6-(hydroxymethyl)-9-methyl-2-(4-methylphenyl)-5H-pyrido[4',3':5,6]pyrano[2,3-d]pyrimidin-4-yl]sulfanyl}butanamide

IUPAC name

N-(25-dimethylphenyl)-2-{[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4613-triazatricyclo[8.4.0.0^{38}]tetradeca-1(10)3(8)461113-hexaen-7-yl]sulfanyl}butanamide

SMILES

CCC(C(Nc1c(C)ccc(C)c1)=O)Sc1nc(-c2ccc(C)cc2)nc2c1Cc(c(CO)cnc1C)c1O2

InChI

InChI=1S/C31H32N4O3S/c1-6-26(29(37)33-25-13-18(3)7-10-19(25)4)39-31-24-14-23-22(16-36)15-32-20(5)27(23)38-30(24)34-28(35-31)21-11-8-17(2)9-12-21/h7-13,15,26,36H,6,14,16H2,1-5H3,(H,33,37)/t26-/m0/s1

InChI Key

KIUNIXBNZOCLOS-SANMLTNESA-N

MDL Number (MFCD)

MFCD14897909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.69

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.669

Distribution Coefficient, logD

6.666

Water Solubility, LogSw

-5.42

Polar Surface Area

75.309

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

1.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.00

E544-0478 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer

References: we are preparing a list of scientific research reports with E544-0478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E544-0478?
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What is the minimum amount of E544-0478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E544-0478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E544-0478
  • 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 E544-0478 available by request