C917-0213 Screening compound: 4-bromo-12-[(4-isopropylphenyl)sulfonyl]-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

C917-0213 Screening compound: 4-bromo-12-[(4-isopropylphenyl)sulfonyl]-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one
C917-0213 Screening compound: 4-bromo-12-[(4-isopropylphenyl)sulfonyl]-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C917-0213
4-bromo-12-[(4-isopropylphenyl)sulfonyl]-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-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

C917-0213

Molecular Formula

C21H22BrNO4S (C21 H22 BrNO4 S)

Compound Name

4-bromo-12-[(4-isopropylphenyl)sulfonyl]-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

IUPAC name

4-bromo-9-methyl-12-[4-(propan-2-yl)benzenesulfonyl]-8-oxa-10-azatricyclo[7.3.1.0^{27}]trideca-246-trien-11-one

SMILES

CC(C)c(cc1)ccc1S(C(C(C1)c(cc(cc2)Br)c2OC1(C)N1)C1=O)(=O)=O

InChI

InChI=1S/C21H22BrNO4S/c1-12(2)13-4-7-15(8-5-13)28(25,26)19-17-11-21(3,23-20(19)24)27-18-9-6-14(22)10-16(17)18/h4-10,12,17,19H,11H2,1-3H3,(H,23,24)

InChI Key

PZKDCENNEIAXRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06745161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.632

Distribution Coefficient, logD

4.632

Water Solubility, LogSw

-4.49

Polar Surface Area

62.026

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

-5.26

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.10

C917-0213 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

DGK Inhibitors Library (10558 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C917-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C917-0213?
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What is the minimum amount of C917-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C917-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C917-0213
  • 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 C917-0213 available by request