8012-4662 Screening compound: methyl 4-(10-acetyl-1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate

8012-4662 Screening compound: methyl 4-(10-acetyl-1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate
8012-4662 Screening compound: methyl 4-(10-acetyl-1-oxo-3-phenyl-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 8012-4662
methyl 4-(10-acetyl-1-oxo-3-phenyl-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

8012-4662

Molecular Formula

C29H26N2O4 (C29 H26 N2 O4)

Compound Name

methyl 4-(10-acetyl-1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate

IUPAC name

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

SMILES

CC(N(C1c(cc2)ccc2C(OC)=O)c(cccc2)c2NC(CC(C2)c3ccccc3)=C1C2=O)=O

InChI

InChI=1S/C29H26N2O4/c1-18(32)31-25-11-7-6-10-23(25)30-24-16-22(19-8-4-3-5-9-19)17-26(33)27(24)28(31)20-12-14-21(15-13-20)29(34)35-2/h3-15,22,28,30H,16-17H2,1-2H3

InChI Key

VRJUSSBQRCHZMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036089

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.312

Distribution Coefficient, logD

4.992

Water Solubility, LogSw

-5.35

Polar Surface Area

60.806

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-1.68

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.70

8012-4662 in Drug Discovery

Included in Screening Libraries

Integrin Receptors Targeted library (1715 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8012-4662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4662?
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What is the minimum amount of 8012-4662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4662
  • 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 8012-4662 available by request