5-(naphthalen-1-yl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione

ID: ALA1097794

PubChem CID: 46888361

Max Phase: Preclinical

Molecular Formula: C33H43N3O3

Molecular Weight: 529.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc3ccccc13)C2=O

Standard InChI:  InChI=1S/C33H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-28(37)30-29-31(35-34-30)33(39)36(32(29)38)27-23-19-21-25-20-17-18-22-26(25)27/h17-23H,2-16,24H2,1H3,(H,34,35)

Standard InChI Key:  CUXFSZAQUDTRFE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1097794

   5-(naphthalen-1-yl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.73

Molecular Weight (Monoisotopic): 529.3304

AlogP: 8.81

#Rotatable Bonds: 18

Polar Surface Area: 83.13

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.13

CX Basic pKa: ┄

CX LogP: 9.10

CX LogD: 7.57

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.10

Np Likeness Score: -0.44

References

1. Chen HJ, Liu Y, Wang LN, Shen Q, Li J, Nan FJ..  (2010)  Discovery and structural optimization of pyrazole derivatives as novel inhibitors of Cdc25B.,  20  (9): [PMID:20363629] [10.1016/j.bmcl.2010.03.040]

Source

Source(1):

• Scientific Literature