S431-0401 Screening compound: methyl 4-({[4-(1-pyrrolidinyl)-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}amino)benzoate

S431-0401 Screening compound: methyl 4-({[4-(1-pyrrolidinyl)-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}amino)benzoate
S431-0401 Screening compound: methyl 4-({[4-(1-pyrrolidinyl)-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound S431-0401
methyl 4-({[4-(1-pyrrolidinyl)-1-oxa-9-azaspiro[5.5]undec-9-yl]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

S431-0401

Molecular Formula

C22H31N3O4 (C22 H31 N3 O4)

Compound Name

methyl 4-({[4-(1-pyrrolidinyl)-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}amino)benzoate

IUPAC name

methyl 4-{[4-(pyrrolidin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino}benzoate

SMILES

COC(c(cc1)ccc1NC(N(CC1)CCC1(C1)OCCC1N1CCCC1)=O)=O

InChI

InChI=1S/C22H31N3O4/c1-28-20(26)17-4-6-18(7-5-17)23-21(27)25-13-9-22(10-14-25)16-19(8-15-29-22)24-11-2-3-12-24/h4-7,19H,2-3,8-16H2,1H3,(H,23,27)/t19-/m1/s1

InChI Key

RULFTDFEJUKEST-LJQANCHMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.453

Distribution Coefficient, logD

0.209

Water Solubility, LogSw

-2.82

Polar Surface Area

56.943

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

9.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

S431-0401 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Endocrine
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S431-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S431-0401?
Check Price and Availability of S431-0401, 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 S431-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S431-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S431-0401
  • 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 S431-0401 available by request