SC09-0544 Screening compound: 1-[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-(1H-1,2,3,4-tetraazol-1-yl)-1-ethanone

SC09-0544 Screening compound: 1-[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-(1H-1,2,3,4-tetraazol-1-yl)-1-ethanone
SC09-0544 Screening compound: 1-[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-(1H-1,2,3,4-tetraazol-1-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SC09-0544
1-[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-(1H-1,2,3,4-tetraazol-1-yl)-1-ethanone

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

SC09-0544

Molecular Formula

C18H18N6O2 (C18 H18 N6 O2)

Compound Name

1-[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-(1H-1,2,3,4-tetraazol-1-yl)-1-ethanone

IUPAC name

1-[(3S)-3-methyl-7-(pyridin-3-yl)-2345-tetrahydro-14-benzoxazepin-4-yl]-2-(1H-1234-tetrazol-1-yl)ethan-1-one

SMILES

C[C@@H](COc(cc1)c(C2)cc1-c1cnccc1)N2C(Cn1nnnc1)=O

InChI

InChI=1S/C18H18N6O2/c1-13-11-26-17-5-4-14(15-3-2-6-19-8-15)7-16(17)9-24(13)18(25)10-23-12-20-21-22-23/h2-8,12-13H,9-11H2,1H3/t13-/m0/s1

InChI Key

PFBLQOHIQXJNMX-ZDUSSCGKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.695

Distribution Coefficient, logD

1.688

Water Solubility, LogSw

-1.50

Polar Surface Area

73.518

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.78

SC09-0544 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with SC09-0544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC09-0544?
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What is the minimum amount of SC09-0544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC09-0544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC09-0544
  • 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 SC09-0544 available by request