T787-4688 Screening compound: 2-[(3-methyl-2-thienyl)methyl]-N-(2-pyridyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

Chemical Structure Depiction of ChemDiv screening compound T787-4688
2-[(3-methyl-2-thienyl)methyl]-N-(2-pyridyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

T787-4688

Molecular Formula

C₂₀H₂₅N₃O₂S (C20 H25 N3 O2 S)

Compound Name

2-[(3-methyl-2-thienyl)methyl]-N-(2-pyridyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

IUPAC name

2-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

SMILES

Cc1c(CN(C2)CC3(CCOCC3)C2C(Nc2ncccc2)=O)scc1

InChI

InChI=1S/C20H25N3O2S/c1-15-5-11-26-17(15)13-23-12-16(20(14-23)6-9-25-10-7-20)19(24)22-18-4-2-3-8-21-18/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,21,22,24)/t16-/m0/s1

InChI Key

MNUZGNBTVYPLQU-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.751

Distribution Coefficient, logD

0.857

Water Solubility, LogSw

-3.02

Polar Surface Area

45.757

Acid Dissociation Constant (pK_a)

9.16

Base Dissociation Constant (pK_b)

8.29

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

50.00

T787-4688 in Drug Discovery

Included in Screening Libraries

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 Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Hemic and lymphatic
Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
Endocrine
Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Nervous system
Hemic and lymphatic
Cardiovascular
Cancer

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators
PPI modulators
PPI modulators
PPI modulators

Targets:

GPCR
Kinases

Structure:

Mimetics
Cyclic compounds
Cyclic compounds

References: we are preparing a list of scientific research reports with T787-4688 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T787-4688?
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What is the minimum amount of T787-4688 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for T787-4688
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for T787-4688

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 T787-4688 available by request