CAS 622864-54-4|14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione|14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1...

General Information

Structure

Molecular Formula

C₂₀H₁₂N₂O₃

Molecular Mass

328.32088

Exact Mass

328.08479225

Charge

InChI

InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

InChIKey

IAUZTOZLTFSMIE-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1

Isomeric Smiles

Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1

Calculated Properties

JChem

Acid pKa

8.133429

H Acceptors

H Donor

LogD (pH = 5.5)

3.1536756

LogD (pH = 7.4)

3.0812817

Log P

3.154723

Molar Refractivity

93.8461

Polarizability

38.456635

Polar Surface Area

82.19

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.3

LOG S

-4.85

Solubility (Water)

4.68e-03 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE9-Hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dionePD-407824PD 0407824PD-407824

IUPAC Traditional name

14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione 9-hydroxy-4-phenyl-2H,6H-pyrrolo[3,4-c]carbazole-1,3-dione 14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-3,5-dione

IUPAC name

14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione 9-hydroxy-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione 14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-3,5-dione

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Registration numbers

Properties

Safety Information

GHS Hazard statements

H315-H319-H335

Storage Temperature

2-8°C

MSDS Link

Download link

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Warning

Irritant (Xi)

P261-P305+P351+P338

36/37/38

Physical Property

DMSO: >10 mg/mL

yellow to orange powder

Product Information

C20H12N2O3

≥98% (HPLC)

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB04608

Drug information: experimental

Sigma Aldrich

PZ0111

Biochem/physiol Actions
PD-407824 is a Wee1/Chk1 inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

TRC

P218280

PD-407824 is a Wee1/Chk1 inhibitor useful as cancer treatments.

Molecule Details

References

PubChem Literature

From Data Sources

• Antunes, J., et al.: Eur. J Med. Chem., 43, 1632 (2008)

• Yi, P., et al.: Eur. J. Med. Chem., 43, 925 (2008)

• Pinheiro, J., et al.: Bioorg. Med. Chem., 16, 1683 (2008)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE9-Hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dionePD-407824PD 0407824PD-407824

IUPAC Traditional name

IUPAC name

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Molecule Details

DB04608

Drug information: experimental

Sigma Aldrich

PZ0111

Biochem/physiol Actions
PD-407824 is a Wee1/Chk1 inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

TRC

P218280

PD-407824 is a Wee1/Chk1 inhibitor useful as cancer treatments.

References

PubChem Literature

From Data Sources

• Antunes, J., et al.: Eur. J Med. Chem., 43, 1632 (2008)

• Yi, P., et al.: Eur. J. Med. Chem., 43, 925 (2008)

• Pinheiro, J., et al.: Bioorg. Med. Chem., 16, 1683 (2008)

Bioactivity

PubChem BioAssay

Properties

Safety Information

GHS Hazard statements

H315-H319-H335

Storage Temperature

2-8°C

MSDS Link

Download link

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Warning

Irritant (Xi)

P261-P305+P351+P338

36/37/38

Physical Property

DMSO: >10 mg/mL

yellow to orange powder

Product Information

C20H12N2O3

≥98% (HPLC)

Download link

Molecule

ID:4172