C530-0647 Screening compound: N~8~-{3-[cyclohexyl(methyl)amino]propyl}-10-(3-methylbenzyl)-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 C530-0647
N~8~-{3-[cyclohexyl(methyl)amino]propyl}-10-(3-methylbenzyl)-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

C530-0647

Molecular Formula

C₃₂H₃₇N₃O₄S (C32 H37 N3 O4 S)

Compound Name

N~8~-{3-[cyclohexyl(methyl)amino]propyl}-10-(3-methylbenzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

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

SMILES

Cc1cccc(CN(c(cc(cc2)C(NCCCN(C)C3CCCCC3)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c1

InChI

InChI=1S/C32H37N3O4S/c1-23-10-8-11-24(20-23)22-35-28-21-25(31(36)33-18-9-19-34(2)26-12-4-3-5-13-26)16-17-30(28)40(38,39)29-15-7-6-14-27(29)32(35)37/h6-8,10-11,14-17,20-21,26H,3-5,9,12-13,18-19,22H2,1-2H3,(H,33,36)

InChI Key

QUGGZLKACUWBPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.73

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.931

Distribution Coefficient, logD

2.406

Water Solubility, LogSw

-4.46

Polar Surface Area

71.673

Acid Dissociation Constant (pK_a)

14.37

Base Dissociation Constant (pK_b)

9.92

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

37.50

C530-0647 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Infections
Immune system
animal
Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
Endocrine
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds

Targets:

GPCR

Mechanism of action:

Receptor's ligands
PPI modulators
PPI modulators

Structure:

Mimetics

References: we are preparing a list of scientific research reports with C530-0647 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0647?
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What is the minimum amount of C530-0647 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C530-0647
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C530-0647

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 C530-0647 available by request