D481-0164 Screening compound: ethyl 4-[3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate

D481-0164 Screening compound: ethyl 4-[3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate
D481-0164 Screening compound: ethyl 4-[3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D481-0164
ethyl 4-[3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate

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

D481-0164

Molecular Formula

C21H27N7O4S (C21 H27 N7 O4 S)

Compound Name

ethyl 4-[3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate

IUPAC name

ethyl 4-[3-(5-methyl-7-oxo-2-{[(thiophen-2-yl)methyl]amino}-4H7H-[124]triazolo[15-a]pyrimidin-6-yl)propanoyl]piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CCC1=C(C)Nc2nc(NCc3cccs3)nn2C1=O)=O)=O

InChI

InChI=1S/C21H27N7O4S/c1-3-32-21(31)27-10-8-26(9-11-27)17(29)7-6-16-14(2)23-20-24-19(25-28(20)18(16)30)22-13-15-5-4-12-33-15/h4-5,12H,3,6-11,13H2,1-2H3,(H2,22,23,24,25)

InChI Key

VXFONQJJOQLURE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13919799

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.560

Distribution Coefficient, logD

1.516

Water Solubility, LogSw

-2.46

Polar Surface Area

101.811

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

D481-0164 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D481-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D481-0164?
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What is the minimum amount of D481-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D481-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D481-0164
  • 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 D481-0164 available by request