SA85-1036 Screening compound: 6-hydroxy-1-phenethyl-4-{[5-(1H-1,2,4-triazol-1-ylmethyl)-2-furyl]carbonyl}-1,4-diazepan-2-one

SA85-1036 Screening compound: 6-hydroxy-1-phenethyl-4-{[5-(1H-1,2,4-triazol-1-ylmethyl)-2-furyl]carbonyl}-1,4-diazepan-2-one
SA85-1036 Screening compound: 6-hydroxy-1-phenethyl-4-{[5-(1H-1,2,4-triazol-1-ylmethyl)-2-furyl]carbonyl}-1,4-diazepan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SA85-1036
6-hydroxy-1-phenethyl-4-{[5-(1H-1,2,4-triazol-1-ylmethyl)-2-furyl]carbonyl}-1,4-diazepan-2-one

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

SA85-1036

Molecular Formula

C21H23N5O4 (C21 H23 N5 O4)

Compound Name

6-hydroxy-1-phenethyl-4-{[5-(1H-1,2,4-triazol-1-ylmethyl)-2-furyl]carbonyl}-1,4-diazepan-2-one

IUPAC name

6-hydroxy-1-(2-phenylethyl)-4-{5-[(1H-124-triazol-1-yl)methyl]furan-2-carbonyl}-14-diazepan-2-one

SMILES

OC(CN(CCc1ccccc1)C(C1)=O)CN1C(c1ccc(Cn2ncnc2)o1)=O

InChI

InChI=1S/C21H23N5O4/c27-17-10-24(9-8-16-4-2-1-3-5-16)20(28)13-25(11-17)21(29)19-7-6-18(30-19)12-26-15-22-14-23-26/h1-7,14-15,17,27H,8-13H2/t17-/m1/s1

InChI Key

HMVRSVLXRCGEGP-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32242007

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.223

Distribution Coefficient, logD

0.223

Water Solubility, LogSw

-1.15

Polar Surface Area

82.241

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

2.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

SA85-1036 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA85-1036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA85-1036?
Check Price and Availability of SA85-1036, 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 SA85-1036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA85-1036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA85-1036
  • 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 SA85-1036 available by request