D580-0635 Screening compound: N-[(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide

D580-0635 Screening compound: N-[(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide
D580-0635 Screening compound: N-[(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0635
N-[(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide

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

D580-0635

Molecular Formula

C21H21FN6O3S2 (C21 H21 FN6 O3 S2)

Compound Name

N-[(4-ethyl-5-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide

IUPAC name

N-[(4-ethyl-5-{[(4-oxo-34-dihydroquinazolin-2-yl)methyl]sulfanyl}-4H-124-triazol-3-yl)methyl]-N-(4-fluorophenyl)methanesulfonamide

SMILES

CCn1c(SCC(N2)=Nc(cccc3)c3C2=O)nnc1CN(c(cc1)ccc1F)S(C)(=O)=O

InChI

InChI=1S/C21H21FN6O3S2/c1-3-27-19(12-28(33(2,30)31)15-10-8-14(22)9-11-15)25-26-21(27)32-13-18-23-17-7-5-4-6-16(17)20(29)24-18/h4-11H,3,12-13H2,1-2H3,(H,23,24,29)

InChI Key

VBKXEVYYSMJPDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27593921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.887

Distribution Coefficient, logD

1.885

Water Solubility, LogSw

-2.90

Polar Surface Area

91.465

Acid Dissociation Constant (pKa)

9.85

Base Dissociation Constant (pKb)

4.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D580-0635 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D580-0635 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0635?
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What is the minimum amount of D580-0635 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0635
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0635
  • 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 D580-0635 available by request