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

ID: ALA1097793

PubChem CID: 46888360

Max Phase: Preclinical

Molecular Formula: C29H47N3O3

Molecular Weight: 485.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(C1CCCCC1)C2=O

Standard InChI:  InChI=1S/C29H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(33)26-25-27(31-30-26)29(35)32(28(25)34)23-20-17-16-18-21-23/h23H,2-22H2,1H3,(H,30,31)

Standard InChI Key:  VKOSWMSSZOPXEJ-UHFFFAOYSA-N

Molfile:  

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  4  5  2  0
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  3 29  1  0
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  4  2  1  0
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  2  3  1  0
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  3  1  1  0
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 15 16  1  0
  7 35  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1097793

   5-cyclohexyl-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: 485.71

Molecular Weight (Monoisotopic): 485.3617

AlogP: 7.78

#Rotatable Bonds: 18

Polar Surface Area: 83.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.53

CX Basic pKa: ┄

CX LogP: 8.25

CX LogD: 8.22

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: -0.27

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