G071-1346 Screening compound: 2-[(6-benzyl-9-chloro-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N~1~-cyclohexylacetamide

Chemical Structure Depiction of ChemDiv screening compound G071-1346
2-[(6-benzyl-9-chloro-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N~1~-cyclohexylacetamide

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

G071-1346

Molecular Formula

C₂₅H₂₅ClN₄O₃S₂ (C25 H25 ClN4 O3 S2)

Compound Name

2-[(6-benzyl-9-chloro-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N~1~-cyclohexylacetamide

IUPAC name

2-({9-benzyl-13-chloro-88-dioxo-8lambda6-thia-359-triazatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaen-4-yl}sulfanyl)-N-cyclohexylacetamide

SMILES

O=C(CSc(nc1-c(cc(cc2)Cl)c2N2Cc3ccccc3)ncc1S2(=O)=O)NC1CCCCC1

InChI

InChI=1S/C25H25ClN4O3S2/c26-18-11-12-21-20(13-18)24-22(35(32,33)30(21)15-17-7-3-1-4-8-17)14-27-25(29-24)34-16-23(31)28-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15-16H2,(H,28,31)

InChI Key

MARXQOKCODKVLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14979620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.08

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

5.057

Distribution Coefficient, logD

5.057

Water Solubility, LogSw

-5.08

Polar Surface Area

73.363

Acid Dissociation Constant (pK_a)

15.79

Base Dissociation Constant (pK_b)

1.88

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

32.00

G071-1346 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

MCL1 Targeted Library (12200 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:

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

Targets:

GPCR
Others
Phosphatases

Mechanism of action:

Receptor's ligands
Epigenetic

References: we are preparing a list of scientific research reports with G071-1346 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G071-1346?
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What is the minimum amount of G071-1346 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for G071-1346
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for G071-1346

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 G071-1346 available by request