T599-3631 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]-1-propanone

T599-3631 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]-1-propanone
T599-3631 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound T599-3631
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]-1-propanone

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

T599-3631

Molecular Formula

C18H24N4O3S (C18 H24 N4 O3 S)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]-1-propanone

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-(5-methanesulfonyl-2345-tetrahydro-1H-15-benzodiazepin-1-yl)propan-1-one

SMILES

Cc1cc(C)nn1CCC(N(CCC1)c(cccc2)c2N1S(C)(=O)=O)=O

InChI

InChI=1S/C18H24N4O3S/c1-14-13-15(2)21(19-14)12-9-18(23)20-10-6-11-22(26(3,24)25)17-8-5-4-7-16(17)20/h4-5,7-8,13H,6,9-12H2,1-3H3

InChI Key

DENRABSMIYHKKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29002329

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.768

Distribution Coefficient, logD

0.768

Water Solubility, LogSw

-2.03

Polar Surface Area

60.336

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.44

T599-3631 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 T599-3631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T599-3631?
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What is the minimum amount of T599-3631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T599-3631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T599-3631
  • 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 T599-3631 available by request