T831-0385 Screening compound: ethyl 2-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)acetate

T831-0385 Screening compound: ethyl 2-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)acetate
T831-0385 Screening compound: ethyl 2-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound T831-0385
ethyl 2-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)acetate

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

T831-0385

Molecular Formula

C19H27N3O4 (C19 H27 N3 O4)

Compound Name

ethyl 2-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)acetate

IUPAC name

ethyl 2-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)acetate

SMILES

CCOC(CNC(NCC(CC1)CCN(Cc2ccccc2)C1=O)=O)=O

InChI

InChI=1S/C19H27N3O4/c1-2-26-18(24)13-21-19(25)20-12-15-8-9-17(23)22(11-10-15)14-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H2,20,21,25)/t15-/m1/s1

InChI Key

PKBKBJZLGZWYDS-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD31999196

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.384

Distribution Coefficient, logD

1.384

Water Solubility, LogSw

-1.98

Polar Surface Area

72.843

Acid Dissociation Constant (pKa)

15.09

Base Dissociation Constant (pKb)

0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.63

T831-0385 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T831-0385 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T831-0385?
Check Price and Availability of T831-0385, 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 T831-0385 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T831-0385
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T831-0385
  • 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 T831-0385 available by request