7257-3601 Screening compound: methyl 4-({2-[1,1-dioxo-1lambda~6~-naphtho[1,8-cd]isothiazol-2(1H)-yl]propanoyl}amino)benzoate

7257-3601 Screening compound: methyl 4-({2-[1,1-dioxo-1lambda~6~-naphtho[1,8-cd]isothiazol-2(1H)-yl]propanoyl}amino)benzoate
7257-3601 Screening compound: methyl 4-({2-[1,1-dioxo-1lambda~6~-naphtho[1,8-cd]isothiazol-2(1H)-yl]propanoyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 7257-3601
methyl 4-({2-[1,1-dioxo-1lambda~6~-naphtho[1,8-cd]isothiazol-2(1H)-yl]propanoyl}amino)benzoate

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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

7257-3601

Molecular Formula

C21H18N2O5S (C21 H18 N2 O5 S)

Compound Name

methyl 4-({2-[1,1-dioxo-1lambda~6~-naphtho[1,8-cd]isothiazol-2(1H)-yl]propanoyl}amino)benzoate

IUPAC name

methyl 4-(2-{22-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.0^{412}]dodeca-1(11)4(12)579-pentaen-3-yl}propanamido)benzoate

SMILES

CC(C(Nc(cc1)ccc1C(OC)=O)=O)N(c1c(c2ccc3)c3ccc1)S2(=O)=O

InChI

InChI=1S/C21H18N2O5S/c1-13(20(24)22-16-11-9-15(10-12-16)21(25)28-2)23-17-7-3-5-14-6-4-8-18(19(14)17)29(23,26)27/h3-13H,1-2H3,(H,22,24)/t13-/m0/s1

InChI Key

GZMUWOMMGJTQPC-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD05814057

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.506

Distribution Coefficient, logD

3.506

Water Solubility, LogSw

-4.10

Polar Surface Area

75.400

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

-2.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

7257-3601 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 7257-3601 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7257-3601?
Check Price and Availability of 7257-3601, 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 7257-3601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7257-3601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7257-3601
  • 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 7257-3601 available by request