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

ID: ALA1096490

PubChem CID: 46888362

Max Phase: Preclinical

Molecular Formula: C30H43N3O3

Molecular Weight: 493.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)c1nn(C)c2c1C(=O)N(c1ccccc1)C2=O

Standard InChI:  InChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(34)27-26-28(32(2)31-27)30(36)33(29(26)35)24-21-18-17-19-22-24/h17-19,21-22H,3-16,20,23H2,1-2H3

Standard InChI Key:  JUBICPYHOHDVHB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1096490

   1-methyl-5-phenyl-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: 493.69

Molecular Weight (Monoisotopic): 493.3304

AlogP: 7.66

#Rotatable Bonds: 18

Polar Surface Area: 72.27

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.24

CX LogD: 8.24

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: -0.54

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