C612-1167 Screening compound: 7-{[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]amino}-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

C612-1167 Screening compound: 7-{[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]amino}-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
C612-1167 Screening compound: 7-{[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]amino}-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C612-1167
7-{[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]amino}-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

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

C612-1167

Molecular Formula

C24H17N5O2S (C24 H17 N5 O2 S)

Compound Name

7-{[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]amino}-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

IUPAC name

7-{[2-(pyridin-3-yl)-13-benzoxazol-5-yl]amino}-6-[(thiophen-2-yl)methyl]-5H6H7H-pyrrolo[34-b]pyridin-5-one

SMILES

O=C(c1c2nccc1)N(Cc1cccs1)C2Nc(cc1)cc2c1oc(-c1cnccc1)n2

InChI

InChI=1S/C24H17N5O2S/c30-24-18-6-2-10-26-21(18)22(29(24)14-17-5-3-11-32-17)27-16-7-8-20-19(12-16)28-23(31-20)15-4-1-9-25-13-15/h1-13,22,27H,14H2/t22-/m0/s1

InChI Key

JHCPLPHOFLILSR-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14775915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.613

Distribution Coefficient, logD

3.611

Water Solubility, LogSw

-3.77

Polar Surface Area

62.257

Acid Dissociation Constant (pKa)

16.78

Base Dissociation Constant (pKb)

5.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.30

C612-1167 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C612-1167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C612-1167?
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What is the minimum amount of C612-1167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-1167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-1167
  • 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 C612-1167 available by request