T831-0330 Screening compound: methyl 4-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)benzoate

T831-0330 Screening compound: methyl 4-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)benzoate
T831-0330 Screening compound: methyl 4-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound T831-0330
methyl 4-({[(1-benzyl-7-oxoazepan-4-yl)methyl]carbamoyl}amino)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

T831-0330

Molecular Formula

C23H27N3O4 (C23 H27 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)ccc1NC(NCC(CC1)CCN(Cc2ccccc2)C1=O)=O)=O

InChI

InChI=1S/C23H27N3O4/c1-30-22(28)19-8-10-20(11-9-19)25-23(29)24-15-17-7-12-21(27)26(14-13-17)16-18-5-3-2-4-6-18/h2-6,8-11,17H,7,12-16H2,1H3,(H2,24,25,29)/t17-/m1/s1

InChI Key

JXPANIYCLBXUTB-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31988852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.405

Distribution Coefficient, logD

3.405

Water Solubility, LogSw

-3.65

Polar Surface Area

72.265

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

T831-0330 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Endocrine

References: we are preparing a list of scientific research reports with T831-0330 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T831-0330?
Check Price and Availability of T831-0330, 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 T831-0330 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T831-0330
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T831-0330
  • 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 T831-0330 available by request