C891-0195 Screening compound: N-[1-(adamantan-1-yl)ethyl]-2-{6-benzyl-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide

C891-0195 Screening compound: N-[1-(adamantan-1-yl)ethyl]-2-{6-benzyl-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide
C891-0195 Screening compound: N-[1-(adamantan-1-yl)ethyl]-2-{6-benzyl-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C891-0195
N-[1-(adamantan-1-yl)ethyl]-2-{6-benzyl-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide

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

C891-0195

Molecular Formula

C29H36N4O2 (C29 H36 N4 O2)

Compound Name

N-[1-(adamantan-1-yl)ethyl]-2-{6-benzyl-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide

IUPAC name

N-[1-(adamantan-1-yl)ethyl]-2-{6-benzyl-57-dimethyl-1-oxo-1H2H6H-pyrrolo[34-d]pyridazin-2-yl}acetamide

SMILES

CC(C1(CC(C2)C3)CC3CC2C1)NC(CN1N=Cc2c(C)n(Cc3ccccc3)c(C)c2C1=O)=O

InChI

InChI=1S/C29H36N4O2/c1-18-25-15-30-33(28(35)27(25)19(2)32(18)16-21-7-5-4-6-8-21)17-26(34)31-20(3)29-12-22-9-23(13-29)11-24(10-22)14-29/h4-8,15,20,22-24H,9-14,16-17H2,1-3H3,(H,31,34)/t20-,22?,23?,24?,29?/m0/s1

InChI Key

URWKKLNGWMICII-IQLHJDJVSA-N

MDL Number (MFCD)

MFCD14806633

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.300

Distribution Coefficient, logD

4.300

Water Solubility, LogSw

-4.44

Polar Surface Area

53.595

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.20

C891-0195 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C891-0195 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C891-0195?
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What is the minimum amount of C891-0195 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C891-0195
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C891-0195
  • 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 C891-0195 available by request