S645-0168 Screening compound: 1-(cyclopropylmethyl)-7-(2,4-dimethoxybenzoyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-2-one

S645-0168 Screening compound: 1-(cyclopropylmethyl)-7-(2,4-dimethoxybenzoyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-2-one
S645-0168 Screening compound: 1-(cyclopropylmethyl)-7-(2,4-dimethoxybenzoyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S645-0168
1-(cyclopropylmethyl)-7-(2,4-dimethoxybenzoyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-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

S645-0168

Molecular Formula

C21H28N2O5 (C21 H28 N2 O5)

Compound Name

1-(cyclopropylmethyl)-7-(2,4-dimethoxybenzoyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-2-one

IUPAC name

1-(cyclopropylmethyl)-7-(24-dimethoxybenzoyl)-3-methoxy-17-diazaspiro[3.5]nonan-2-one

SMILES

COC(C(CC1)(CCN1C(c(ccc(OC)c1)c1OC)=O)N1CC2CC2)C1=O

InChI

InChI=1S/C21H28N2O5/c1-26-15-6-7-16(17(12-15)27-2)19(24)22-10-8-21(9-11-22)18(28-3)20(25)23(21)13-14-4-5-14/h6-7,12,14,18H,4-5,8-11,13H2,1-3H3/t18-/m0/s1

InChI Key

YSNPCUBWFCKARV-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31995680

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.611

Distribution Coefficient, logD

1.611

Water Solubility, LogSw

-2.28

Polar Surface Area

55.330

Acid Dissociation Constant (pKa)

20.27

Base Dissociation Constant (pKb)

7.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

S645-0168 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S645-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S645-0168?
Check Price and Availability of S645-0168, 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 S645-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S645-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S645-0168
  • 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 S645-0168 available by request