T379-0048 Screening compound: N~1~-isopentyl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide

T379-0048 Screening compound: N~1~-isopentyl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide
T379-0048 Screening compound: N~1~-isopentyl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T379-0048
N~1~-isopentyl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide

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

T379-0048

Molecular Formula

C22H32N4O3S (C22 H32 N4 O3 S)

Compound Name

N~1~-isopentyl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide

IUPAC name

4-[4-methyl-5-(4-methylphenyl)-11-dioxo-1lambda62-thiazol-3-yl]-N-(3-methylbutyl)-14-diazepane-1-carboxamide

SMILES

CC(C)CCNC(N(CCC1)CCN1C(C(C)=C1c2ccc(C)cc2)=NS1(=O)=O)=O

InChI

InChI=1S/C22H32N4O3S/c1-16(2)10-11-23-22(27)26-13-5-12-25(14-15-26)21-18(4)20(30(28,29)24-21)19-8-6-17(3)7-9-19/h6-9,16H,5,10-15H2,1-4H3,(H,23,27)

InChI Key

JJOKQQRJYJPWPJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27618973

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.921

Distribution Coefficient, logD

3.921

Water Solubility, LogSw

-3.82

Polar Surface Area

70.173

Acid Dissociation Constant (pKa)

15.70

Base Dissociation Constant (pKb)

2.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

T379-0048 in Drug Discovery

Included in Screening Libraries

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 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 T379-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T379-0048?
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What is the minimum amount of T379-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T379-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T379-0048
  • 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 T379-0048 available by request