D428-0112 Screening compound: 4-methyl-1-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

D428-0112 Screening compound: 4-methyl-1-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
D428-0112 Screening compound: 4-methyl-1-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D428-0112
4-methyl-1-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-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

D428-0112

Molecular Formula

C13H18N2O (C13 H18 N2 O)

Compound Name

4-methyl-1-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

IUPAC name

4-methyl-1-propyl-2345-tetrahydro-1H-15-benzodiazepin-2-one

SMILES

CCCN(c(cccc1)c1NC(C)C1)C1=O

InChI

InChI=1S/C13H18N2O/c1-3-8-15-12-7-5-4-6-11(12)14-10(2)9-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3/t10-/m0/s1

InChI Key

ULOICMJROFVXJR-JTQLQIEISA-N

MDL Number (MFCD)

MFCD27585302

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

218.3

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.485

Distribution Coefficient, logD

2.481

Water Solubility, LogSw

-2.65

Polar Surface Area

27.688

Acid Dissociation Constant (pKa)

18.67

Base Dissociation Constant (pKb)

7.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.15

D428-0112 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cardiovascular
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D428-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D428-0112?
Check Price and Availability of D428-0112, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D428-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D428-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D428-0112
  • 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 D428-0112 available by request