0455-0029 Screening compound: 2-[(1Z)-2-amino-3-[(2Z)-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

Chemical Structure Depiction of ChemDiv screening compound 0455-0029
2-[(1Z)-2-amino-3-[(2Z)-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

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

0455-0029

Molecular Formula

C₂₃H₂₄N₃O₆S₄ (C23 H24 N3 O6 S4)

Compound Name

2-[(1Z)-2-amino-3-[(2Z)-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

IUPAC name

2-[(1Z)-2-amino-3-[(2Z)-3-(3-sulfonatopropyl)-23-dihydro-13-benzothiazol-2-ylidene]prop-1-en-1-yl]-3-(3-sulfonatopropyl)-13-benzothiazol-3-ium

SMILES

N/C(/C=C1\Sc(cccc2)c2N1CCCS([O-])(=O)=O)=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C23H25N3O6S4/c24-17(15-22-25(11-5-13-35(27,28)29)18-7-1-3-9-20(18)33-22)16-23-26(12-6-14-36(30,31)32)19-8-2-4-10-21(19)34-23/h1-4,7-10,15-16,24H,5-6,11-14H2,(H2,27,28,29,30,31,32)/p-1

InChI Key

UUAZZQHFSVVUDU-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00986500

Chemical and Physical Properties

Saltdata

NH4+

Molecular Weight

566.72

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

0.801

Distribution Coefficient, logD

0.801

Water Solubility, LogSw

-1.85

Polar Surface Area

108.344

Acid Dissociation Constant (pK_a)

18.88

Base Dissociation Constant (pK_b)

2.48

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

26.10

0455-0029 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Frequent Hitters Library (7624 compounds)

KRAS-Targeted Library (16000 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:

Infections
Immune system
animal
Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Digestive system
Respiratory tract
Male
Female
Hemic and lymphatic
Skin
Cancer
Nervous system
Hemic and lymphatic
Endocrine
Immune system
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Structure:

Pool

Targets:

Kinases
Kinases
Phosphatases

Mechanism of action:

Epigenetic

References: we are preparing a list of scientific research reports with 0455-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0455-0029?
Check Price and Availability of 0455-0029, 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 0455-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for 0455-0029
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for 0455-0029

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 0455-0029 available by request