S759-0398 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-phenoxy-1-(propan-2-yl)azetidin-2-yl]piperidin-1-yl}propan-1-one

S759-0398 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-phenoxy-1-(propan-2-yl)azetidin-2-yl]piperidin-1-yl}propan-1-one
S759-0398 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-phenoxy-1-(propan-2-yl)azetidin-2-yl]piperidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S759-0398
3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-phenoxy-1-(propan-2-yl)azetidin-2-yl]piperidin-1-yl}propan-1-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

S759-0398

Molecular Formula

C27H34N4O2 (C27 H34 N4 O2)

Compound Name

3-(1H-1,3-benzodiazol-2-yl)-1-{4-[3-phenoxy-1-(propan-2-yl)azetidin-2-yl]piperidin-1-yl}propan-1-one

IUPAC name

3-(1H-13-benzodiazol-2-yl)-1-{4-[(2S3S)-3-phenoxy-1-(propan-2-yl)azetidin-2-yl]piperidin-1-yl}propan-1-one

SMILES

CC(C)N(C[C@H]1Oc2ccccc2)[C@@H]1C(CC1)CCN1C(CCc1nc(cccc2)c2[nH]1)=O

InChI

InChI=1S/C27H34N4O2/c1-19(2)31-18-24(33-21-8-4-3-5-9-21)27(31)20-14-16-30(17-15-20)26(32)13-12-25-28-22-10-6-7-11-23(22)29-25/h3-11,19-20,24,27H,12-18H2,1-2H3,(H,28,29)/t24-,27+/m0/s1

InChI Key

SKKRCLZDLUFRMR-RPLLCQBOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.501

Distribution Coefficient, logD

0.358

Water Solubility, LogSw

-4.19

Polar Surface Area

46.412

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

11.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.15

S759-0398 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S759-0398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S759-0398?
Check Price and Availability of S759-0398, 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 S759-0398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S759-0398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S759-0398
  • 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 S759-0398 available by request