S868-0512 Screening compound: 2-isopropyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

S868-0512 Screening compound: 2-isopropyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
S868-0512 Screening compound: 2-isopropyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0512
2-isopropyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-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

S868-0512

Molecular Formula

C19H26N4O (C19 H26 N4 O)

Compound Name

2-isopropyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

IUPAC name

2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carboxamide

SMILES

CC(C)N1Cc2ccc(C(NCCc3ncccc3)=O)n2CCC1

InChI

InChI=1S/C19H26N4O/c1-15(2)22-12-5-13-23-17(14-22)7-8-18(23)19(24)21-11-9-16-6-3-4-10-20-16/h3-4,6-8,10,15H,5,9,11-14H2,1-2H3,(H,21,24)

InChI Key

DPJSTWXIAXKSAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32227939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.886

Distribution Coefficient, logD

1.225

Water Solubility, LogSw

-2.42

Polar Surface Area

38.912

Acid Dissociation Constant (pKa)

13.85

Base Dissociation Constant (pKb)

7.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.37

S868-0512 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S868-0512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0512?
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What is the minimum amount of S868-0512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0512
  • 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 S868-0512 available by request