4490-1092 Screening compound: (5E)-5-[(1-{4-[(4-bromophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

4490-1092 Screening compound: (5E)-5-[(1-{4-[(4-bromophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
4490-1092 Screening compound: (5E)-5-[(1-{4-[(4-bromophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4490-1092
(5E)-5-[(1-{4-[(4-bromophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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

4490-1092

Molecular Formula

C31H26BrN3O3S (C31 H26 BrN3 O3 S)

Compound Name

(5E)-5-[(1-{4-[(4-bromophenyl)methoxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-5-[(1-{4-[(4-bromophenyl)methoxy]phenyl}-25-dimethyl-1H-pyrrol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc1cc(/C=C(\C(NC(N2c3cc(C)ccc3)=S)=O)/C2=O)c(C)n1-c(cc1)ccc1OCc(cc1)ccc1Br

InChI

InChI=1S/C31H26BrN3O3S/c1-19-5-4-6-26(15-19)35-30(37)28(29(36)33-31(35)39)17-23-16-20(2)34(21(23)3)25-11-13-27(14-12-25)38-18-22-7-9-24(32)10-8-22/h4-17H,18H2,1-3H3,(H,33,36,39)

InChI Key

JNWVURHCDKFJKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02327307

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

600.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.307

Distribution Coefficient, logD

6.285

Water Solubility, LogSw

-5.50

Polar Surface Area

50.121

Acid Dissociation Constant (pKa)

8.68

Base Dissociation Constant (pKb)

-3.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.90

4490-1092 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4490-1092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4490-1092?
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What is the minimum amount of 4490-1092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4490-1092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4490-1092
  • 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 4490-1092 available by request