C530-1398 Screening compound: 10-(2,5-dimethylbenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C530-1398
10-(2,5-dimethylbenzyl)-N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-5,5,11-trioxo-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

C530-1398

Molecular Formula

C₃₀H₃₃N₃O₄S (C30 H33 N3 O4 S)

Compound Name

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

IUPAC name

9-[(25-dimethylphenyl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN1C(CNC(c(cc2)cc(N(Cc3c(C)ccc(C)c3)C(c3c4cccc3)=O)c2S4(=O)=O)=O)CCC1

InChI

InChI=1S/C30H33N3O4S/c1-4-32-15-7-8-24(32)18-31-29(34)22-13-14-28-26(17-22)33(19-23-16-20(2)11-12-21(23)3)30(35)25-9-5-6-10-27(25)38(28,36)37/h5-6,9-14,16-17,24H,4,7-8,15,18-19H2,1-3H3,(H,31,34)/t24-/m1/s1

InChI Key

LAVANMOSANURBM-XMMPIXPASA-N

MDL Number (MFCD)

MFCD26965088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.68

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.276

Distribution Coefficient, logD

3.736

Water Solubility, LogSw

-4.14

Polar Surface Area

72.701

Acid Dissociation Constant (pK_a)

12.39

Base Dissociation Constant (pK_b)

7.79

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

33.30

C530-1398 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

CNS Targets (44014 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

Therapeutical areas:

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

Targets:

Kinases
GPCR

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Structure:

Mimetics

References: we are preparing a list of scientific research reports with C530-1398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1398?
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What is the minimum amount of C530-1398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C530-1398
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C530-1398

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 C530-1398 available by request