4780-0133 Screening compound: 4-{3-(2-furyl)-11-[4-(methoxycarbonyl)phenyl]-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid

4780-0133 Screening compound: 4-{3-(2-furyl)-11-[4-(methoxycarbonyl)phenyl]-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid
4780-0133 Screening compound: 4-{3-(2-furyl)-11-[4-(methoxycarbonyl)phenyl]-1-oxo-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 4780-0133
4-{3-(2-furyl)-11-[4-(methoxycarbonyl)phenyl]-1-oxo-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

4780-0133

Molecular Formula

C29H26N2O7 (C29 H26 N2 O7)

Compound Name

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

IUPAC name

4-[14-(furan-2-yl)-10-[4-(methoxycarbonyl)phenyl]-12-oxo-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)c4ccco4)=C2C3=O)cc1)=O

InChI

InChI=1S/C29H26N2O7/c1-37-29(36)18-10-8-17(9-11-18)28-27-21(15-19(16-23(27)32)24-7-4-14-38-24)30-20-5-2-3-6-22(20)31(28)25(33)12-13-26(34)35/h2-11,14,19,28,30H,12-13,15-16H2,1H3,(H,34,35)

InChI Key

KMASJEGKTCPBQQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03267824

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.856

Distribution Coefficient, logD

0.906

Water Solubility, LogSw

-4.08

Polar Surface Area

96.773

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.10

4780-0133 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 4780-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0133?
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What is the minimum amount of 4780-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0133
  • 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 4780-0133 available by request