S511-0581 Screening compound: 2-{9-[(1-METHYL-1H-PYRROL-2-YL)METHYL]-1-OXA-9-AZASPIRO[5.5]UNDEC-4-YL}-1-MORPHOLINO-1-ETHANONE

Chemical Structure Depiction of ChemDiv screening compound S511-0581
2-{9-[(1-METHYL-1H-PYRROL-2-YL)METHYL]-1-OXA-9-AZASPIRO[5.5]UNDEC-4-YL}-1-MORPHOLINO-1-ETHANONE

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

S511-0581

Molecular Formula

C₂₁H₃₃N₃O₃ (C21 H33 N3 O3)

Compound Name

2-{9-[(1-METHYL-1H-PYRROL-2-YL)METHYL]-1-OXA-9-AZASPIRO[5.5]UNDEC-4-YL}-1-MORPHOLINO-1-ETHANONE

IUPAC name

2-{9-[(1-methyl-1H-pyrrol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl}-1-(morpholin-4-yl)ethan-1-one

SMILES

Cn1c(CN(CC2)CCC22OCCC(CC(N3CCOCC3)=O)C2)ccc1

InChI

InChI=1S/C21H33N3O3/c1-22-7-2-3-19(22)17-23-8-5-21(6-9-23)16-18(4-12-27-21)15-20(25)24-10-13-26-14-11-24/h2-3,7,18H,4-6,8-17H2,1H3/t18-/m1/s1

InChI Key

YTHROLBAODIHAJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD28993919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

1.655

Distribution Coefficient, logD

1.216

Water Solubility, LogSw

-1.93

Polar Surface Area

37.500

Acid Dissociation Constant (pK_a)

24.84

Base Dissociation Constant (pK_b)

7.64

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

76.19

S511-0581 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-Protein Interaction Library (218420 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

Therapeutical areas:

Cancer
Hemic and lymphatic
Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
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
Epigenetic

Targets:

GPCR

Structure:

Mimetics
Cyclic compounds
Mimetics
Cyclic compounds

References: we are preparing a list of scientific research reports with S511-0581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S511-0581?
Check Price and Availability of S511-0581, 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 S511-0581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for S511-0581
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for S511-0581

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 S511-0581 available by request