S353-0618 Screening compound: N-[(2,5-difluorophenyl)methyl]-1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide

Chemical Structure Depiction of ChemDiv screening compound S353-0618
N-[(2,5-difluorophenyl)methyl]-1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]piperidine-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

S353-0618

Molecular Formula

C₂₆H₂₇F₂N₅O₃ (C26 H27 F2 N5 O3)

Compound Name

N-[(2,5-difluorophenyl)methyl]-1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide

IUPAC name

N-[(25-difluorophenyl)methyl]-1-[6-(4-methylphenyl)-4H6H7H-[123]triazolo[43-c][14]oxazine-3-carbonyl]piperidine-4-carboxamide

SMILES

Cc1ccc(C2OCc3c(C(N(CC4)CCC4C(NCc(cc(cc4)F)c4F)=O)=O)nnn3C2)cc1

InChI

InChI=1S/C26H27F2N5O3/c1-16-2-4-17(5-3-16)23-14-33-22(15-36-23)24(30-31-33)26(35)32-10-8-18(9-11-32)25(34)29-13-19-12-20(27)6-7-21(19)28/h2-7,12,18,23H,8-11,13-15H2,1H3,(H,29,34)/t23-/m1/s1

InChI Key

JAJHLYXCCRLLDA-HSZRJFAPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.536

Distribution Coefficient, logD

2.536

Water Solubility, LogSw

-2.78

Polar Surface Area

75.821

Acid Dissociation Constant (pK_a)

12.56

Base Dissociation Constant (pK_b)

-1.11

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

38.50

S353-0618 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Antibacterial Compounds Library (13827 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Infections
Immune system
animal
Cancer
Digestive system
Female
Hemic and lymphatic
Metabolic
Immune system

Mechanism of action:

PPI modulators
PPI modulators
PPI modulators
PPI modulators
PPI modulators

Structure:

Mimetics
Mimetics
Mimetics
Mimetics

Targets:

Others

References: we are preparing a list of scientific research reports with S353-0618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S353-0618?
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What is the minimum amount of S353-0618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for S353-0618
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for S353-0618

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 S353-0618 available by request