3058-5039 Screening compound: 11-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3058-5039 Screening compound: 11-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3058-5039 Screening compound: 11-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3058-5039
11-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

3058-5039

Molecular Formula

C28H28N2O4 (C28 H28 N2 O4)

Compound Name

11-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-ethoxy-4-hydroxyphenyl)-14-(4-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc(cc(C1Nc(cccc2)c2NC(CC(C2)c(cc3)ccc3OC)=C1C2=O)cc1)c1O

InChI

InChI=1S/C28H28N2O4/c1-3-34-26-16-18(10-13-24(26)31)28-27-23(29-21-6-4-5-7-22(21)30-28)14-19(15-25(27)32)17-8-11-20(33-2)12-9-17/h4-13,16,19,28-31H,3,14-15H2,1-2H3

InChI Key

JJPGTIZLYKLPGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825195

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.123

Distribution Coefficient, logD

5.106

Water Solubility, LogSw

-4.75

Polar Surface Area

67.779

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

3058-5039 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3058-5039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3058-5039?
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What is the minimum amount of 3058-5039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3058-5039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3058-5039
  • 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 3058-5039 available by request