8017-0406 Screening compound: 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(3-pyridyl)-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one

8017-0406 Screening compound: 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(3-pyridyl)-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one
8017-0406 Screening compound: 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(3-pyridyl)-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0406
5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(3-pyridyl)-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-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

8017-0406

Molecular Formula

C26H23ClN4O2 (C26 H23 ClN4 O2)

Compound Name

5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(3-pyridyl)-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one

IUPAC name

5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(pyridin-3-yl)-1H2H3H6H7H8H-pyrrolo[34-e][14]diazepin-8-one

SMILES

CCOc(cc1)ccc1N(C(C1=C2NCCN=C1c(cc1)ccc1Cl)c1cnccc1)C2=O

InChI

InChI=1S/C26H23ClN4O2/c1-2-33-21-11-9-20(10-12-21)31-25(18-4-3-13-28-16-18)22-23(17-5-7-19(27)8-6-17)29-14-15-30-24(22)26(31)32/h3-13,16,25,30H,2,14-15H2,1H3/t25-/m1/s1

InChI Key

UZYFIOITHWOHCI-RUZDIDTESA-N

MDL Number (MFCD)

MFCD06013627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.063

Distribution Coefficient, logD

4.063

Water Solubility, LogSw

-4.51

Polar Surface Area

52.126

Acid Dissociation Constant (pKa)

16.26

Base Dissociation Constant (pKb)

1.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.23

8017-0406 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

Akt-Targeted Library (14764 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
Targets:
  • Kinases
  • Kinases
Structure:
  • Pool
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8017-0406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0406?
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What is the minimum amount of 8017-0406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0406
  • 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 8017-0406 available by request