P895-0057 Screening compound: N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)-4-(trifluoromethyl)benzamide

P895-0057 Screening compound: N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)-4-(trifluoromethyl)benzamide
P895-0057 Screening compound: N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)-4-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P895-0057
N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)-4-(trifluoromethyl)benzamide

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

P895-0057

Molecular Formula

C21H14F3N3O2S (C21 H14 F3 N3 O2 S)

Compound Name

N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)-4-(trifluoromethyl)benzamide

IUPAC name

N-{10-methyl-9-oxo-2-thia-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-14-yl}-4-(trifluoromethyl)benzamide

SMILES

CN(c(ccc(NC(c1ccc(C(F)(F)F)cc1)=O)c1)c1Sc1ncccc11)C1=O

InChI

InChI=1S/C21H14F3N3O2S/c1-27-16-9-8-14(11-17(16)30-19-15(20(27)29)3-2-10-25-19)26-18(28)12-4-6-13(7-5-12)21(22,23)24/h2-11H,1H3,(H,26,28)

InChI Key

KEOKBXSPQMFZFV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29027169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.994

Distribution Coefficient, logD

3.994

Water Solubility, LogSw

-4.32

Polar Surface Area

49.582

Acid Dissociation Constant (pKa)

11.66

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

P895-0057 in Drug Discovery

Included in Screening Libraries

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P895-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P895-0057?
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What is the minimum amount of P895-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P895-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P895-0057
  • 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 P895-0057 available by request