C304-0458 Screening compound: 3,4-dihydro-2(1H)-isoquinolinyl(11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone

C304-0458 Screening compound: 3,4-dihydro-2(1H)-isoquinolinyl(11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone
C304-0458 Screening compound: 3,4-dihydro-2(1H)-isoquinolinyl(11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound C304-0458
3,4-dihydro-2(1H)-isoquinolinyl(11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone

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

C304-0458

Molecular Formula

C26H24N2OS (C26 H24 N2 OS)

Compound Name

3,4-dihydro-2(1H)-isoquinolinyl(11-propyldibenzo[b,f][1,4]thiazepin-8-yl)methanone

IUPAC name

10-propyl-6-(1234-tetrahydroisoquinoline-2-carbonyl)-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)4691214-heptaene

SMILES

CCCC1=Nc(cc(cc2)C(N(CC3)Cc4c3cccc4)=O)c2Sc2c1cccc2

InChI

InChI=1S/C26H24N2OS/c1-2-7-22-21-10-5-6-11-24(21)30-25-13-12-19(16-23(25)27-22)26(29)28-15-14-18-8-3-4-9-20(18)17-28/h3-6,8-13,16H,2,7,14-15,17H2,1H3

InChI Key

UGFCKNQTBIHQPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26964383

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.741

Distribution Coefficient, logD

5.740

Water Solubility, LogSw

-5.44

Polar Surface Area

24.541

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

4.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C304-0458 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C304-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C304-0458?
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What is the minimum amount of C304-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C304-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C304-0458
  • 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 C304-0458 available by request