D699-0103 Screening compound: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

D699-0103 Screening compound: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one
D699-0103 Screening compound: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D699-0103
2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

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

D699-0103

Molecular Formula

C26H28N10O (C26 H28 N10 O)

Compound Name

2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

IUPAC name

2-[3-(35-dimethyl-1H-pyrazol-1-yl)-5H-[124]triazino[56-b]indol-5-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

SMILES

CCC(C(N(CC1)CCN1c1ncccn1)=O)n1c2nc(-n3nc(C)cc3C)nnc2c2c1cccc2

InChI

InChI=1S/C26H28N10O/c1-4-20(24(37)33-12-14-34(15-13-33)25-27-10-7-11-28-25)35-21-9-6-5-8-19(21)22-23(35)29-26(31-30-22)36-18(3)16-17(2)32-36/h5-11,16,20H,4,12-15H2,1-3H3/t20-/m0/s1

InChI Key

LEMSTXPWGUQOAX-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD27596711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.767

Distribution Coefficient, logD

2.767

Water Solubility, LogSw

-2.84

Polar Surface Area

85.878

Acid Dissociation Constant (pKa)

16.55

Base Dissociation Constant (pKb)

4.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

D699-0103 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D699-0103 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D699-0103?
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What is the minimum amount of D699-0103 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D699-0103
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D699-0103
  • 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 D699-0103 available by request