C380-0569 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C380-0569
10-(2-chloro-6-fluorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-11-oxo-10,11-dihydrodibenzo[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

C380-0569

Molecular Formula

C₂₈H₂₇ClFN₃O₂S (C28 H27 ClFN3 O2 S)

Compound Name

10-(2-chloro-6-fluorobenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN1C(CNC(c(cc2)cc(N3Cc(c(F)ccc4)c4Cl)c2Sc(cccc2)c2C3=O)=O)CCC1

InChI

InChI=1S/C28H27ClFN3O2S/c1-2-32-14-6-7-19(32)16-31-27(34)18-12-13-26-24(15-18)33(17-21-22(29)9-5-10-23(21)30)28(35)20-8-3-4-11-25(20)36-26/h3-5,8-13,15,19H,2,6-7,14,16-17H2,1H3,(H,31,34)/t19-/m1/s1

InChI Key

CFHYUWWCZCVLLA-LJQANCHMSA-N

MDL Number (MFCD)

MFCD14754766

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.06

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.315

Distribution Coefficient, logD

4.775

Water Solubility, LogSw

-5.64

Polar Surface Area

43.721

Acid Dissociation Constant (pK_a)

13.01

Base Dissociation Constant (pK_b)

7.79

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

28.60

C380-0569 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCL1 Targeted Library (12200 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:

3D
Mimetics

Therapeutical areas:

Antiviral
Infections
Immune system
Digestive system
Respiratory tract
Male
Female
Hemic and lymphatic
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Targets:

GPCR

References: we are preparing a list of scientific research reports with C380-0569 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0569?
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What is the minimum amount of C380-0569 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C380-0569
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C380-0569

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 C380-0569 available by request