C380-0957 Screening compound: 8-[(4-methylpiperazino)carbonyl]-10-[4-(trifluoromethyl)benzyl]dibenzo[b,f][1,4]thiazepin-11(10H)-one

Chemical Structure Depiction of ChemDiv screening compound C380-0957
8-[(4-methylpiperazino)carbonyl]-10-[4-(trifluoromethyl)benzyl]dibenzo[b,f][1,4]thiazepin-11(10H)-one

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

C380-0957

Molecular Formula

C₂₇H₂₄F₃N₃O₂S (C27 H24 F3 N3 O2 S)

Compound Name

8-[(4-methylpiperazino)carbonyl]-10-[4-(trifluoromethyl)benzyl]dibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

6-(4-methylpiperazine-1-carbonyl)-9-{[4-(trifluoromethyl)phenyl]methyl}-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-one

SMILES

CN(CC1)CCN1C(c(cc1)cc(N2Cc3ccc(C(F)(F)F)cc3)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C27H24F3N3O2S/c1-31-12-14-32(15-13-31)25(34)19-8-11-24-22(16-19)33(26(35)21-4-2-3-5-23(21)36-24)17-18-6-9-20(10-7-18)27(28,29)30/h2-11,16H,12-15,17H2,1H3

InChI Key

PXCIHLBUHNLVQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

511.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.866

Distribution Coefficient, logD

4.735

Water Solubility, LogSw

-4.51

Polar Surface Area

35.525

Acid Dissociation Constant (pK_a)

26.76

Base Dissociation Constant (pK_b)

6.95

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

25.90

C380-0957 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Antiviral Library (67538 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 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
Mimetics

Therapeutical areas:

Antiviral
Infections
Immune system
Nervous system
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Targets:

GPCR
Ion Channels
GPCR

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

References: we are preparing a list of scientific research reports with C380-0957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0957?
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What is the minimum amount of C380-0957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C380-0957
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C380-0957

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 C380-0957 available by request