C696-1245 Screening compound: methyl 3-(2-{1-oxo-4-[(pyridin-3-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)thiophene-2-carboxylate

C696-1245 Screening compound: methyl 3-(2-{1-oxo-4-[(pyridin-3-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)thiophene-2-carboxylate
C696-1245 Screening compound: methyl 3-(2-{1-oxo-4-[(pyridin-3-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C696-1245
methyl 3-(2-{1-oxo-4-[(pyridin-3-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)thiophene-2-carboxylate

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

C696-1245

Molecular Formula

C22H18N4O4S (C22 H18 N4 O4 S)

Compound Name

methyl 3-(2-{1-oxo-4-[(pyridin-3-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)thiophene-2-carboxylate

IUPAC name

methyl 3-(2-{1-oxo-4-[(pyridin-3-yl)methyl]-12-dihydrophthalazin-2-yl}acetamido)thiophene-2-carboxylate

SMILES

COC(c(scc1)c1NC(CN1N=C(Cc2cnccc2)c(cccc2)c2C1=O)=O)=O

InChI

InChI=1S/C22H18N4O4S/c1-30-22(29)20-17(8-10-31-20)24-19(27)13-26-21(28)16-7-3-2-6-15(16)18(25-26)11-14-5-4-9-23-12-14/h2-10,12H,11,13H2,1H3,(H,24,27)

InChI Key

LYBDQPZOMJBKEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.929

Distribution Coefficient, logD

1.903

Water Solubility, LogSw

-2.53

Polar Surface Area

81.260

Acid Dissociation Constant (pKa)

8.90

Base Dissociation Constant (pKb)

5.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

C696-1245 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C696-1245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C696-1245?
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What is the minimum amount of C696-1245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C696-1245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C696-1245
  • 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 C696-1245 available by request