G946-0311 Screening compound: 4-methyl-N~1~-{2-methyl-1-[3-(11-oxo-10-propyl-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]propyl}-1-benzenesulfonamide

Chemical Structure Depiction of ChemDiv screening compound G946-0311
4-methyl-N~1~-{2-methyl-1-[3-(11-oxo-10-propyl-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]propyl}-1-benzenesulfonamide

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

G946-0311

Molecular Formula

C₂₉H₃₀N₄O₄S₂ (C29 H30 N4 O4 S2)

Compound Name

4-methyl-N~1~-{2-methyl-1-[3-(11-oxo-10-propyl-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl)-1,2,4-oxadiazol-5-yl]propyl}-1-benzenesulfonamide

IUPAC name

4-methyl-N-[2-methyl-1-(3-{10-oxo-9-propyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-5-yl}-124-oxadiazol-5-yl)propyl]benzene-1-sulfonamide

SMILES

CCCN(c(ccc(-c1noc(C(C(C)C)NS(c2ccc(C)cc2)(=O)=O)n1)c1)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C29H30N4O4S2/c1-5-16-33-23-15-12-20(17-25(23)38-24-9-7-6-8-22(24)29(33)34)27-30-28(37-31-27)26(18(2)3)32-39(35,36)21-13-10-19(4)11-14-21/h6-15,17-18,26,32H,5,16H2,1-4H3/t26-/m0/s1

InChI Key

NEMBOBNBVLRYLS-SANMLTNESA-N

MDL Number (MFCD)

MFCD27169700

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

562.71

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

7.638

Distribution Coefficient, logD

7.558

Water Solubility, LogSw

-5.60

Polar Surface Area

88.652

Acid Dissociation Constant (pK_a)

8.10

Base Dissociation Constant (pK_b)

-4.42

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

27.60

G946-0311 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Female
Congenital
Skin
Antiviral
Infections
Immune system
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 G946-0311 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G946-0311?
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What is the minimum amount of G946-0311 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for G946-0311
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for G946-0311

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 G946-0311 available by request