D471-1358 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-1-(5-chloro-2-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)urea

D471-1358 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-1-(5-chloro-2-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)urea
D471-1358 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-1-(5-chloro-2-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound D471-1358
3-(2H-1,3-benzodioxol-5-yl)-1-(5-chloro-2-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)urea

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

D471-1358

Molecular Formula

C23H21ClN6O5 (C23 H21 ClN6 O5)

Compound Name

3-(2H-1,3-benzodioxol-5-yl)-1-(5-chloro-2-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)urea

IUPAC name

3-(2H-13-benzodioxol-5-yl)-1-(5-chloro-2-{[7-oxo-1-(propan-2-yl)-1H7H-[124]triazolo[15-a]pyrimidin-5-yl]methoxy}phenyl)urea

SMILES

CC(C)N(C=NC1=NC(COc(ccc(Cl)c2)c2NC(Nc(cc2)cc3c2OCO3)=O)=C2)N1C2=O

InChI

InChI=1S/C23H21ClN6O5/c1-13(2)29-11-25-22-26-16(9-21(31)30(22)29)10-33-18-5-3-14(24)7-17(18)28-23(32)27-15-4-6-19-20(8-15)35-12-34-19/h3-9,11,13H,10,12H2,1-2H3,(H2,27,28,32)

InChI Key

UITFRLQZNMYSEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14830622

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.91

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.117

Distribution Coefficient, logD

2.774

Water Solubility, LogSw

-3.57

Polar Surface Area

98.483

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

7.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

D471-1358 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D471-1358 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D471-1358?
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What is the minimum amount of D471-1358 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D471-1358
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D471-1358
  • 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 D471-1358 available by request