8538-0003 Screening compound: 6,6-dimethyl-9-(4-methylphenyl)-6,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(5H)-one

8538-0003 Screening compound: 6,6-dimethyl-9-(4-methylphenyl)-6,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(5H)-one
8538-0003 Screening compound: 6,6-dimethyl-9-(4-methylphenyl)-6,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(5H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8538-0003
6,6-dimethyl-9-(4-methylphenyl)-6,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(5H)-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

8538-0003

Molecular Formula

C18H20N4O2 (C18 H20 N4 O2)

Compound Name

6,6-dimethyl-9-(4-methylphenyl)-6,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-8(5H)-one

IUPAC name

1313-dimethyl-9-(4-methylphenyl)-5-oxa-2468-tetraazatricyclo[8.4.0.0^{37}]tetradeca-1(10)36-trien-11-one

SMILES

CC(C)(C1)CC(Nc2nonc2NC2c3ccc(C)cc3)=C2C1=O

InChI

InChI=1S/C18H20N4O2/c1-10-4-6-11(7-5-10)15-14-12(8-18(2,3)9-13(14)23)19-16-17(20-15)22-24-21-16/h4-7,15H,8-9H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1

InChI Key

NPHBEXQRDHWWEW-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD08095450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.682

Distribution Coefficient, logD

1.616

Water Solubility, LogSw

-3.87

Polar Surface Area

73.518

Acid Dissociation Constant (pKa)

5.34

Base Dissociation Constant (pKb)

-3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

8538-0003 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 8538-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8538-0003?
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What is the minimum amount of 8538-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8538-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8538-0003
  • 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 8538-0003 available by request