T787-4558 Screening compound: ETHYL 3-({[4-(PIPERIDINOCARBONYL)-8-OXA-2-AZASPIRO[4.5]DEC-2-YL]CARBONYL}AMINO)PROPANOATE

T787-4558 Screening compound: ETHYL 3-({[4-(PIPERIDINOCARBONYL)-8-OXA-2-AZASPIRO[4.5]DEC-2-YL]CARBONYL}AMINO)PROPANOATE
T787-4558 Screening compound: ETHYL 3-({[4-(PIPERIDINOCARBONYL)-8-OXA-2-AZASPIRO[4.5]DEC-2-YL]CARBONYL}AMINO)PROPANOATE alternative view

Chemical Structure Depiction of ChemDiv screening compound T787-4558
ETHYL 3-({[4-(PIPERIDINOCARBONYL)-8-OXA-2-AZASPIRO[4.5]DEC-2-YL]CARBONYL}AMINO)PROPANOATE

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

T787-4558

Molecular Formula

C20H33N3O5 (C20 H33 N3 O5)

Compound Name

ETHYL 3-({[4-(PIPERIDINOCARBONYL)-8-OXA-2-AZASPIRO[4.5]DEC-2-YL]CARBONYL}AMINO)PROPANOATE

IUPAC name

ethyl 3-{[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]amino}propanoate

SMILES

CCOC(CCNC(N(C1)CC2(CCOCC2)C1C(N1CCCCC1)=O)=O)=O

InChI

InChI=1S/C20H33N3O5/c1-2-28-17(24)6-9-21-19(26)23-14-16(18(25)22-10-4-3-5-11-22)20(15-23)7-12-27-13-8-20/h16H,2-15H2,1H3,(H,21,26)/t16-/m0/s1

InChI Key

USIMWBGLSFAVRC-INIZCTEOSA-N

MDL Number (MFCD)

MFCD29032189

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.978

Distribution Coefficient, logD

0.978

Water Solubility, LogSw

-1.58

Polar Surface Area

72.012

Acid Dissociation Constant (pKa)

16.46

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

85.00

T787-4558 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T787-4558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T787-4558?
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What is the minimum amount of T787-4558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T787-4558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T787-4558
  • 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 T787-4558 available by request