4780-0052 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

4780-0052 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(3-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
4780-0052 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-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 4780-0052
4-[3-[4-(tert-butyl)phenyl]-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

4780-0052

Molecular Formula

C32H33N3O4 (C32 H33 N3 O4)

Compound Name

4-[3-[4-(tert-butyl)phenyl]-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-(4-tert-butylphenyl)-12-oxo-10-(pyridin-3-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl]-4-oxobutanoic acid

SMILES

CC(C)(C)c1ccc(C(C2)CC(Nc(cccc3)c3N(C3c4cnccc4)C(CCC(O)=O)=O)=C3C2=O)cc1

InChI

InChI=1S/C32H33N3O4/c1-32(2,3)23-12-10-20(11-13-23)22-17-25-30(27(36)18-22)31(21-7-6-16-33-19-21)35(28(37)14-15-29(38)39)26-9-5-4-8-24(26)34-25/h4-13,16,19,22,31,34H,14-15,17-18H2,1-3H3,(H,38,39)

InChI Key

FFJPCMOQWXRXQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03298396

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.278

Distribution Coefficient, logD

2.328

Water Solubility, LogSw

-4.76

Polar Surface Area

76.539

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.30

4780-0052 in Drug Discovery

Included in Screening Libraries

Integrin Receptors Targeted library (1715 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4780-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0052?
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What is the minimum amount of 4780-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0052
  • 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 4780-0052 available by request