D614-0400 Screening compound: N-{6-benzyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-cyanophenyl)methyl]cyclohexanecarboxamide

D614-0400 Screening compound: N-{6-benzyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-cyanophenyl)methyl]cyclohexanecarboxamide
D614-0400 Screening compound: N-{6-benzyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-cyanophenyl)methyl]cyclohexanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D614-0400
N-{6-benzyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-cyanophenyl)methyl]cyclohexanecarboxamide

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

D614-0400

Molecular Formula

C28H28N6O2 (C28 H28 N6 O2)

Compound Name

N-{6-benzyl-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-cyanophenyl)methyl]cyclohexanecarboxamide

IUPAC name

N-{6-benzyl-5-methyl-7-oxo-4H7H-[124]triazolo[15-a]pyrimidin-2-yl}-N-[(3-cyanophenyl)methyl]cyclohexanecarboxamide

SMILES

CC(Nc1nc(N(Cc2cc(C#N)ccc2)C(C2CCCCC2)=O)nn11)=C(Cc2ccccc2)C1=O

InChI

InChI=1S/C28H28N6O2/c1-19-24(16-20-9-4-2-5-10-20)26(36)34-27(30-19)31-28(32-34)33(25(35)23-13-6-3-7-14-23)18-22-12-8-11-21(15-22)17-29/h2,4-5,8-12,15,23H,3,6-7,13-14,16,18H2,1H3,(H,30,31,32)

InChI Key

MVZGZHBYABMQMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27594687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.976

Distribution Coefficient, logD

4.961

Water Solubility, LogSw

-4.63

Polar Surface Area

81.778

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

-3.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

D614-0400 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with D614-0400 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D614-0400?
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What is the minimum amount of D614-0400 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D614-0400
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D614-0400
  • 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 D614-0400 available by request