C269-0117 Screening compound: (1R,9S)-4-bromo-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

C269-0117 Screening compound: (1R,9S)-4-bromo-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one
C269-0117 Screening compound: (1R,9S)-4-bromo-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C269-0117
(1R,9S)-4-bromo-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[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

C269-0117

Molecular Formula

C19H19BrN2O2 (C19 H19 BrN2 O2)

Compound Name

(1R,9S)-4-bromo-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

IUPAC name

(1S9S)-4-bromo-10-(4-ethylphenyl)-9-methyl-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-trien-11-one

SMILES

CCc(cc1)ccc1N([C@](C)(C[C@H]1N2)Oc(cc3)c1cc3Br)C2=O

InChI

InChI=1S/C19H19BrN2O2/c1-3-12-4-7-14(8-5-12)22-18(23)21-16-11-19(22,2)24-17-9-6-13(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,23)/t16-,19+/m1/s1

InChI Key

ARCNXIOSYKFQRU-APWZRJJASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.28

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.096

Distribution Coefficient, logD

5.096

Water Solubility, LogSw

-4.96

Polar Surface Area

33.077

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

-1.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.60

C269-0117 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 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

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C269-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C269-0117?
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What is the minimum amount of C269-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C269-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C269-0117
  • 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 C269-0117 available by request