4780-0019 Screening compound: 4-{11-[4-(methoxycarbonyl)phenyl]-1-oxo-3-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid

4780-0019 Screening compound: 4-{11-[4-(methoxycarbonyl)phenyl]-1-oxo-3-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid
4780-0019 Screening compound: 4-{11-[4-(methoxycarbonyl)phenyl]-1-oxo-3-phenyl-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 4780-0019
4-{11-[4-(methoxycarbonyl)phenyl]-1-oxo-3-phenyl-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

4780-0019

Molecular Formula

C31H28N2O6 (C31 H28 N2 O6)

Compound Name

4-{11-[4-(methoxycarbonyl)phenyl]-1-oxo-3-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid

IUPAC name

4-{10-[4-(methoxycarbonyl)phenyl]-12-oxo-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl}-4-oxobutanoic acid

SMILES

COC(c1ccc(C2N(C(CCC(O)=O)=O)c(cccc3)c3NC(CC(C3)c4ccccc4)=C2C3=O)cc1)=O

InChI

InChI=1S/C31H28N2O6/c1-39-31(38)21-13-11-20(12-14-21)30-29-24(17-22(18-26(29)34)19-7-3-2-4-8-19)32-23-9-5-6-10-25(23)33(30)27(35)15-16-28(36)37/h2-14,22,30,32H,15-18H2,1H3,(H,36,37)

InChI Key

HBNVSWCYQDUNQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03299978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.742

Distribution Coefficient, logD

1.792

Water Solubility, LogSw

-4.34

Polar Surface Area

88.195

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.60

4780-0019 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 4780-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0019?
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What is the minimum amount of 4780-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0019
  • 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 4780-0019 available by request