8012-4684 Screening compound: methyl 4-{3-[4-(tert-butyl)phenyl]-1-oxo-10-[(E)-3-phenyl-2-propenoyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl}benzoate

8012-4684 Screening compound: methyl 4-{3-[4-(tert-butyl)phenyl]-1-oxo-10-[(E)-3-phenyl-2-propenoyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl}benzoate
8012-4684 Screening compound: methyl 4-{3-[4-(tert-butyl)phenyl]-1-oxo-10-[(E)-3-phenyl-2-propenoyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4684
methyl 4-{3-[4-(tert-butyl)phenyl]-1-oxo-10-[(E)-3-phenyl-2-propenoyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl}benzoate

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

8012-4684

Molecular Formula

C40H38N2O4 (C40 H38 N2 O4)

Compound Name

methyl 4-{3-[4-(tert-butyl)phenyl]-1-oxo-10-[(E)-3-phenyl-2-propenoyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl}benzoate

IUPAC name

methyl 4-[14-(4-tert-butylphenyl)-12-oxo-9-[(2E)-3-phenylprop-2-enoyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-10-yl]benzoate

SMILES

CC(C)(C)c1ccc(C(C2)CC(Nc(cccc3)c3N(C3c(cc4)ccc4C(OC)=O)C(/C=C/c4ccccc4)=O)=C3C2=O)cc1

InChI

InChI=1S/C40H38N2O4/c1-40(2,3)31-21-19-27(20-22-31)30-24-33-37(35(43)25-30)38(28-15-17-29(18-16-28)39(45)46-4)42(34-13-9-8-12-32(34)41-33)36(44)23-14-26-10-6-5-7-11-26/h5-23,30,38,41H,24-25H2,1-4H3

InChI Key

DAYVAWMIUVUNQJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036111

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

610.75

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

9.110

Distribution Coefficient, logD

8.870

Water Solubility, LogSw

-5.86

Polar Surface Area

59.540

Acid Dissociation Constant (pKa)

7.53

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.50

8012-4684 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-4684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4684?
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What is the minimum amount of 8012-4684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4684
  • 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 8012-4684 available by request