S530-1053 Screening compound: 4-(1-methyl-1H-imidazole-4-carbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

S530-1053 Screening compound: 4-(1-methyl-1H-imidazole-4-carbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]
S530-1053 Screening compound: 4-(1-methyl-1H-imidazole-4-carbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-1053
4-(1-methyl-1H-imidazole-4-carbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

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

S530-1053

Molecular Formula

C21H28N4O2 (C21 H28 N4 O2)

Compound Name

4-(1-methyl-1H-imidazole-4-carbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

IUPAC name

4-(1-methyl-1H-imidazole-4-carbonyl)-1'-(propan-2-yl)-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidine]

SMILES

CC(C)N(CC1)CCC1(CN(C1)C(c2cn(C)cn2)=O)Oc2c1cccc2

InChI

InChI=1S/C21H28N4O2/c1-16(2)24-10-8-21(9-11-24)14-25(20(26)18-13-23(3)15-22-18)12-17-6-4-5-7-19(17)27-21/h4-7,13,15-16H,8-12,14H2,1-3H3

InChI Key

OAZQUFIDJTXUAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.267

Distribution Coefficient, logD

-0.529

Water Solubility, LogSw

-2.41

Polar Surface Area

39.129

Acid Dissociation Constant (pKa)

27.56

Base Dissociation Constant (pKb)

10.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.38

S530-1053 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

CNS MPO Library (28609 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Nervous system
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S530-1053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-1053?
Check Price and Availability of S530-1053, 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 S530-1053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-1053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-1053
  • 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 S530-1053 available by request