5236-0151 Screening compound: 11-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5236-0151 Screening compound: 11-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5236-0151 Screening compound: 11-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5236-0151
11-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

5236-0151

Molecular Formula

C26H27N5O4 (C26 H27 N5 O4)

Compound Name

11-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2c(cc3)cc(Cn4ncc([N+]([O-])=O)c4)c3OC)=C2C1=O

InChI

InChI=1S/C26H27N5O4/c1-26(2)11-21-24(22(32)12-26)25(29-20-7-5-4-6-19(20)28-21)16-8-9-23(35-3)17(10-16)14-30-15-18(13-27-30)31(33)34/h4-10,13,15,25,28-29H,11-12,14H2,1-3H3/t25-/m0/s1

InChI Key

WWNOXFQASRCCAJ-VWLOTQADSA-N

MDL Number (MFCD)

MFCD03488614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.930

Distribution Coefficient, logD

3.919

Water Solubility, LogSw

-4.00

Polar Surface Area

92.266

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

5236-0151 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 5236-0151 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0151?
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What is the minimum amount of 5236-0151 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0151
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0151
  • 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 5236-0151 available by request