P896-0872 Screening compound: N~8~-(4-fluorobenzyl)-2-isopropyl-1-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

P896-0872 Screening compound: N~8~-(4-fluorobenzyl)-2-isopropyl-1-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
P896-0872 Screening compound: N~8~-(4-fluorobenzyl)-2-isopropyl-1-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P896-0872
N~8~-(4-fluorobenzyl)-2-isopropyl-1-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

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

P896-0872

Molecular Formula

C18H22FN3O3S (C18 H22 FN3 O3 S)

Compound Name

N~8~-(4-fluorobenzyl)-2-isopropyl-1-oxo-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

IUPAC name

N-[(4-fluorophenyl)methyl]-1-oxo-2-(propan-2-yl)-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-8-sulfonamide

SMILES

CC(C)N(CCCn1c2cc(S(NCc(cc3)ccc3F)(=O)=O)c1)C2=O

InChI

InChI=1S/C18H22FN3O3S/c1-13(2)22-9-3-8-21-12-16(10-17(21)18(22)23)26(24,25)20-11-14-4-6-15(19)7-5-14/h4-7,10,12-13,20H,3,8-9,11H2,1-2H3

InChI Key

OUJRWCNTHAUERU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29026608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.184

Distribution Coefficient, logD

2.184

Water Solubility, LogSw

-2.69

Polar Surface Area

61.225

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

-1.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.89

P896-0872 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with P896-0872 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P896-0872?
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What is the minimum amount of P896-0872 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P896-0872
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P896-0872
  • 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 P896-0872 available by request