T599-1561 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-5-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

T599-1561 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-5-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
T599-1561 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-5-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound T599-1561
1-[(2H-1,3-benzodioxol-5-yl)methyl]-5-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

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

T599-1561

Molecular Formula

C24H21FN2O3 (C24 H21 FN2 O3)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-5-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-5-(4-fluorobenzoyl)-2345-tetrahydro-1H-15-benzodiazepine

SMILES

O=C(c(cc1)ccc1F)N1c(cccc2)c2N(Cc(cc2)cc3c2OCO3)CCC1

InChI

InChI=1S/C24H21FN2O3/c25-19-9-7-18(8-10-19)24(28)27-13-3-12-26(20-4-1-2-5-21(20)27)15-17-6-11-22-23(14-17)30-16-29-22/h1-2,4-11,14H,3,12-13,15-16H2

InChI Key

FVBMYNXREOKPEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999966

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.489

Distribution Coefficient, logD

4.489

Water Solubility, LogSw

-4.38

Polar Surface Area

35.640

Acid Dissociation Constant (pKa)

26.99

Base Dissociation Constant (pKb)

6.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

T599-1561 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Bromodomain Modulators Library (5801 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with T599-1561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T599-1561?
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What is the minimum amount of T599-1561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T599-1561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T599-1561
  • 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 T599-1561 available by request