5236-0142 Screening compound: 4-[11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

5236-0142 Screening compound: 4-[11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
5236-0142 Screening compound: 4-[11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-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 5236-0142
4-[11-(3-methoxy-4-propoxyphenyl)-3,3-dimethyl-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

5236-0142

Molecular Formula

C29H34N2O6 (C29 H34 N2 O6)

Compound Name

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

IUPAC name

4-[10-(3-methoxy-4-propoxyphenyl)-1414-dimethyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl]-4-oxobutanoic acid

SMILES

CCCOc(ccc(C1N(C(CCC(O)=O)=O)c(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)c1)c1OC

InChI

InChI=1S/C29H34N2O6/c1-5-14-37-23-11-10-18(15-24(23)36-4)28-27-20(16-29(2,3)17-22(27)32)30-19-8-6-7-9-21(19)31(28)25(33)12-13-26(34)35/h6-11,15,28,30H,5,12-14,16-17H2,1-4H3,(H,34,35)/t28-/m0/s1

InChI Key

DGCKDRKRTDKKPI-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD03488611

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.135

Distribution Coefficient, logD

1.185

Water Solubility, LogSw

-4.21

Polar Surface Area

82.427

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.40

5236-0142 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 5236-0142 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0142?
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What is the minimum amount of 5236-0142 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0142
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0142
  • 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 5236-0142 available by request