C380-0945 Screening compound: N~8~-benzyl-N~8~-methyl-11-oxo-10-[4-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0945 Screening compound: N~8~-benzyl-N~8~-methyl-11-oxo-10-[4-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0945 Screening compound: N~8~-benzyl-N~8~-methyl-11-oxo-10-[4-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0945
N~8~-benzyl-N~8~-methyl-11-oxo-10-[4-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

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

C380-0945

Molecular Formula

C30H23F3N2O2S (C30 H23 F3 N2 O2 S)

Compound Name

N~8~-benzyl-N~8~-methyl-11-oxo-10-[4-(trifluoromethyl)benzyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-benzyl-N-methyl-10-oxo-9-{[4-(trifluoromethyl)phenyl]methyl}-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CN(Cc1ccccc1)C(c(cc1)cc(N2Cc3ccc(C(F)(F)F)cc3)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C30H23F3N2O2S/c1-34(18-20-7-3-2-4-8-20)28(36)22-13-16-27-25(17-22)35(29(37)24-9-5-6-10-26(24)38-27)19-21-11-14-23(15-12-21)30(31,32)33/h2-17H,18-19H2,1H3

InChI Key

YQKQBWHETGWNCR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754840

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.856

Distribution Coefficient, logD

6.856

Water Solubility, LogSw

-5.64

Polar Surface Area

31.551

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

-4.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

C380-0945 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C380-0945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0945?
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What is the minimum amount of C380-0945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0945
  • 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 C380-0945 available by request