G537-5949 Screening compound: 4-[(E)-({4-[(butylcarbamoyl)methyl]piperazin-1-yl}({[(4-methylphenyl)methyl]amino})methylidene)amino]benzoic acid

Chemical Structure Depiction of ChemDiv screening compound G537-5949
4-[(E)-({4-[(butylcarbamoyl)methyl]piperazin-1-yl}({[(4-methylphenyl)methyl]amino})methylidene)amino]benzoic acid

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

G537-5949

Molecular Formula

C₂₆H₃₅N₅O₃ (C26 H35 N5 O3)

Compound Name

4-[(E)-({4-[(butylcarbamoyl)methyl]piperazin-1-yl}({[(4-methylphenyl)methyl]amino})methylidene)amino]benzoic acid

IUPAC name

4-[(E)-({4-[(butylcarbamoyl)methyl]piperazin-1-yl}({[(4-methylphenyl)methyl]amino})methylidene)amino]benzoic acid

SMILES

CCCCNC(CN(CC1)CCN1/C(/NCc1ccc(C)cc1)=N/c(cc1)ccc1C(O)=O)=O

InChI

InChI=1S/C26H35N5O3/c1-3-4-13-27-24(32)19-30-14-16-31(17-15-30)26(28-18-21-7-5-20(2)6-8-21)29-23-11-9-22(10-12-23)25(33)34/h5-12H,3-4,13-19H2,1-2H3,(H,27,32)(H,28,29)(H,33,34)

InChI Key

WDUGZXMHRPDFMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15017265

Chemical and Physical Properties

Saltdata

CF3COOH

Molecular Weight

465.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.845

Distribution Coefficient, logD

3.845

Water Solubility, LogSw

-3.72

Polar Surface Area

77.820

Acid Dissociation Constant (pK_a)

4.01

Base Dissociation Constant (pK_b)

9.26

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

42.30

G537-5949 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:

PPI modulators
PPI modulators
Receptor's ligands

Structure:

Cyclic compounds

Therapeutical areas:

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

Targets:

Nuclear receptors
Proteases
Phosphatases

References: we are preparing a list of scientific research reports with G537-5949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G537-5949?
Check Price and Availability of G537-5949, 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 G537-5949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for G537-5949
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for G537-5949

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 G537-5949 available by request