T379-0042 Screening compound: N~1~-(sec-butyl)-4-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide

T379-0042 Screening compound: N~1~-(sec-butyl)-4-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide
T379-0042 Screening compound: N~1~-(sec-butyl)-4-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-1,4-diazepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T379-0042
N~1~-(sec-butyl)-4-[5-(4-chlorophenyl)-4-methyl-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

T379-0042

Molecular Formula

C20H27ClN4O3S (C20 H27 ClN4 O3 S)

Compound Name

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

IUPAC name

N-(butan-2-yl)-4-[5-(4-chlorophenyl)-4-methyl-11-dioxo-1lambda62-thiazol-3-yl]-14-diazepane-1-carboxamide

SMILES

CCC(C)NC(N(CCC1)CCN1C(C(C)=C1c(cc2)ccc2Cl)=NS1(=O)=O)=O

InChI

InChI=1S/C20H27ClN4O3S/c1-4-14(2)22-20(26)25-11-5-10-24(12-13-25)19-15(3)18(29(27,28)23-19)16-6-8-17(21)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,26)/t14-/m0/s1

InChI Key

JEMSZJUKGUHMIK-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD27618967

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.98

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.476

Distribution Coefficient, logD

3.476

Water Solubility, LogSw

-4.04

Polar Surface Area

69.773

Acid Dissociation Constant (pKa)

17.25

Base Dissociation Constant (pKb)

3.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

T379-0042 in Drug Discovery

Included in Screening Libraries

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 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 T379-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T379-0042?
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What is the minimum amount of T379-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T379-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T379-0042
  • 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 T379-0042 available by request