T599-0594 Screening compound: 4-[5-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]benzonitrile

T599-0594 Screening compound: 4-[5-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]benzonitrile
T599-0594 Screening compound: 4-[5-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound T599-0594
4-[5-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]benzonitrile

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

T599-0594

Molecular Formula

C25H23N3O (C25 H23 N3 O)

Compound Name

4-[5-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]benzonitrile

IUPAC name

4-[5-(2-phenylethyl)-2345-tetrahydro-1H-15-benzodiazepine-1-carbonyl]benzonitrile

SMILES

N#Cc(cc1)ccc1C(N1c(cccc2)c2N(CCc2ccccc2)CCC1)=O

InChI

InChI=1S/C25H23N3O/c26-19-21-11-13-22(14-12-21)25(29)28-17-6-16-27(23-9-4-5-10-24(23)28)18-15-20-7-2-1-3-8-20/h1-5,7-14H,6,15-18H2

InChI Key

AHHASPFHNQLXPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.599

Distribution Coefficient, logD

4.599

Water Solubility, LogSw

-4.43

Polar Surface Area

35.559

Acid Dissociation Constant (pKa)

25.97

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

T599-0594 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

BRD4 Targeted Library (4534 compounds)

Bromodomain Modulators Library (5801 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Others
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with T599-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T599-0594?
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What is the minimum amount of T599-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T599-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T599-0594
  • 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 T599-0594 available by request