S535-0905 Screening compound: methyl 4-({4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}amino)benzoate

S535-0905 Screening compound: methyl 4-({4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}amino)benzoate
S535-0905 Screening compound: methyl 4-({4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0905
methyl 4-({4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}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

S535-0905

Molecular Formula

C22H33N3O3 (C22 H33 N3 O3)

Compound Name

methyl 4-({4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}amino)benzoate

IUPAC name

methyl 4-({4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}amino)benzoate

SMILES

CC1CCN(CC(CCC2)CCN2C(Nc(cc2)ccc2C(OC)=O)=O)CC1

InChI

InChI=1S/C22H33N3O3/c1-17-9-13-24(14-10-17)16-18-4-3-12-25(15-11-18)22(27)23-20-7-5-19(6-8-20)21(26)28-2/h5-8,17-18H,3-4,9-16H2,1-2H3,(H,23,27)/t18-/m1/s1

InChI Key

MJNOPBMVCGGRBO-GOSISDBHSA-N

MDL Number (MFCD)

MFCD31981340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.799

Distribution Coefficient, logD

1.247

Water Solubility, LogSw

-4.07

Polar Surface Area

50.945

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

9.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

S535-0905 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS MPO Library (28609 compounds)

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

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S535-0905 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0905?
Check Price and Availability of S535-0905, 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 S535-0905 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0905
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0905
  • 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 S535-0905 available by request