D585-0589 Screening compound: N-[(4-fluorophenyl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]butanamide

D585-0589 Screening compound: N-[(4-fluorophenyl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]butanamide
D585-0589 Screening compound: N-[(4-fluorophenyl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D585-0589
N-[(4-fluorophenyl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]butanamide

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

D585-0589

Molecular Formula

C16H16FN5O2S (C16 H16 FN5 O2 S)

Compound Name

N-[(4-fluorophenyl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]butanamide

IUPAC name

N-[(4-fluorophenyl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]butanamide

SMILES

CCC(C(NCc(cc1)ccc1F)=O)Sc1nc(O)c2nc[nH]c2n1

InChI

InChI=1S/C16H16FN5O2S/c1-2-11(14(23)18-7-9-3-5-10(17)6-4-9)25-16-21-13-12(15(24)22-16)19-8-20-13/h3-6,8,11H,2,7H2,1H3,(H,18,23)(H2,19,20,21,22,24)/t11-/m0/s1

InChI Key

WNPVDGFSYVHECK-NSHDSACASA-N

MDL Number (MFCD)

MFCD27594387

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.725

Distribution Coefficient, logD

1.185

Water Solubility, LogSw

-2.34

Polar Surface Area

81.532

Acid Dissociation Constant (pKa)

7.01

Base Dissociation Constant (pKb)

2.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

D585-0589 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D585-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D585-0589?
Check Price and Availability of D585-0589, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D585-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D585-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D585-0589
  • 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 D585-0589 available by request