T379-0001 Screening compound: ethyl 3-({[4-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-1,4-diazepan-1-yl]carbonyl}amino)propanoate

T379-0001 Screening compound: ethyl 3-({[4-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-1,4-diazepan-1-yl]carbonyl}amino)propanoate
T379-0001 Screening compound: ethyl 3-({[4-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-1,4-diazepan-1-yl]carbonyl}amino)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound T379-0001
ethyl 3-({[4-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-1,4-diazepan-1-yl]carbonyl}amino)propanoate

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

T379-0001

Molecular Formula

C21H28N4O5S (C21 H28 N4 O5 S)

Compound Name

ethyl 3-({[4-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-1,4-diazepan-1-yl]carbonyl}amino)propanoate

IUPAC name

ethyl 3-{[4-(4-methyl-11-dioxo-5-phenyl-1lambda62-thiazol-3-yl)-14-diazepane-1-carbonyl]amino}propanoate

SMILES

CCOC(CCNC(N(CCC1)CCN1C(C(C)=C1c2ccccc2)=NS1(=O)=O)=O)=O

InChI

InChI=1S/C21H28N4O5S/c1-3-30-18(26)10-11-22-21(27)25-13-7-12-24(14-15-25)20-16(2)19(31(28,29)23-20)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,22,27)

InChI Key

OSWSHPRRPXRZHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27618928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.998

Distribution Coefficient, logD

1.998

Water Solubility, LogSw

-2.52

Polar Surface Area

90.332

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

T379-0001 in Drug Discovery

Included in Screening Libraries

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with T379-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T379-0001?
Check Price and Availability of T379-0001, 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 T379-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T379-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T379-0001
  • 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 T379-0001 available by request