C530-1160 Screening compound: 10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C530-1160
10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-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

C530-1160

Molecular Formula

C₂₈H₂₈FN₃O₄S (C28 H28 FN3 O4 S)

Compound Name

10-(2-fluorobenzyl)-5,5,11-trioxo-N~8~-[3-(1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-fluorophenyl)methyl]-2210-trioxo-N-[3-(pyrrolidin-1-yl)propyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3(=O)=O)NCCCN1CCCC1

InChI

InChI=1S/C28H28FN3O4S/c29-23-10-3-1-8-21(23)19-32-24-18-20(27(33)30-14-7-17-31-15-5-6-16-31)12-13-26(24)37(35,36)25-11-4-2-9-22(25)28(32)34/h1-4,8-13,18H,5-7,14-17,19H2,(H,30,33)

InChI Key

XQFXLTCVYMYNAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.313

Distribution Coefficient, logD

0.281

Water Solubility, LogSw

-3.90

Polar Surface Area

72.984

Acid Dissociation Constant (pK_a)

14.37

Base Dissociation Constant (pK_b)

10.43

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

28.60

C530-1160 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:

3D
Pool
Mimetics

Therapeutical areas:

Infections
Immune system
animal

Mechanism of action:

PPI modulators
PPI modulators

References: we are preparing a list of scientific research reports with C530-1160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1160?
Check Price and Availability of C530-1160, 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 C530-1160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C530-1160
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C530-1160

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 C530-1160 available by request