E530-0216 Screening compound: (2'S,3S,7A'R)-N-{3-[ETHYL(3-METHYLPHENYL)AMINO]PROPYL}-2-OXO-1,1',2,2',5',6',7',7A'-OCTAHYDROSPIRO[INDOLE-3,3'-PYRROLIZINE]-2'-CARBOXAMIDE

Chemical Structure Depiction of ChemDiv screening compound E530-0216
(2'S,3S,7A'R)-N-{3-[ETHYL(3-METHYLPHENYL)AMINO]PROPYL}-2-OXO-1,1',2,2',5',6',7',7A'-OCTAHYDROSPIRO[INDOLE-3,3'-PYRROLIZINE]-2'-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

E530-0216

Molecular Formula

C₂₇H₃₄N₄O₂ (C27 H34 N4 O2)

Compound Name

(2'S,3S,7A'R)-N-{3-[ETHYL(3-METHYLPHENYL)AMINO]PROPYL}-2-OXO-1,1',2,2',5',6',7',7A'-OCTAHYDROSPIRO[INDOLE-3,3'-PYRROLIZINE]-2'-CARBOXAMIDE

IUPAC name

(2'S3S7'aR)-N-{3-[ethyl(3-methylphenyl)amino]propyl}-2-oxo-11'22'5'6'7'7'a-octahydrospiro[indole-33'-pyrrolizine]-2'-carboxamide

SMILES

CCN(CCCNC([C@@H]1[C@](c(cccc2)c2N2)(C2=O)N(CCC2)[C@H]2C1)=O)c1cc(C)ccc1

InChI

InChI=1S/C27H34N4O2/c1-3-30(20-10-6-9-19(2)17-20)15-8-14-28-25(32)23-18-21-11-7-16-31(21)27(23)22-12-4-5-13-24(22)29-26(27)33/h4-6,9-10,12-13,17,21,23H,3,7-8,11,14-16,18H2,1-2H3,(H,28,32)(H,29,33)/t21-,23+,27+/m0/s1

InChI Key

HNYUNESLAGSTSW-VBANMALSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.960

Distribution Coefficient, logD

3.928

Water Solubility, LogSw

-3.89

Polar Surface Area

56.022

Acid Dissociation Constant (pK_a)

11.49

Base Dissociation Constant (pK_b)

6.29

Number of Chiral Centers

3.00

Percent sp³ carbon bonding

48.15

E530-0216 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Infections
Immune system
animal
Antiviral
Infections
Immune system
Hemic and lymphatic
Cardiovascular
Infections
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Cardiovascular
Skin
Metabolic
Immune system

Mechanism of action:

PPI modulators
PPI modulators

Structure:

Mimetics
Mimetics

Targets:

Proteases

References: we are preparing a list of scientific research reports with E530-0216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E530-0216?
Check Price and Availability of E530-0216, 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 E530-0216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for E530-0216
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for E530-0216

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 E530-0216 available by request