8014-2857 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

8014-2857 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
8014-2857 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-2857
4-[3-(3,4-dimethoxyphenyl)-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

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

8014-2857

Molecular Formula

C30H29N3O6 (C30 H29 N3 O6)

Compound Name

4-[3-(3,4-dimethoxyphenyl)-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

IUPAC name

4-[14-(34-dimethoxyphenyl)-12-oxo-10-(pyridin-3-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-9-yl]-4-oxobutanoic acid

SMILES

COc(ccc(C(C1)CC(Nc(cccc2)c2N(C2c3cnccc3)C(CCC(O)=O)=O)=C2C1=O)c1)c1OC

InChI

InChI=1S/C30H29N3O6/c1-38-25-10-9-18(16-26(25)39-2)20-14-22-29(24(34)15-20)30(19-6-5-13-31-17-19)33(27(35)11-12-28(36)37)23-8-4-3-7-21(23)32-22/h3-10,13,16-17,20,30,32H,11-12,14-15H2,1-2H3,(H,36,37)

InChI Key

BOJMURBQDWGEOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.58

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.979

Distribution Coefficient, logD

0.030

Water Solubility, LogSw

-3.15

Polar Surface Area

91.800

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.70

8014-2857 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Integrin Receptors Targeted library (1715 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Kinases
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8014-2857 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-2857?
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What is the minimum amount of 8014-2857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-2857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-2857
  • 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 8014-2857 available by request