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

ID: ALA1098806

PubChem CID: 46888286

Max Phase: Preclinical

Molecular Formula: C30H43N3O3

Molecular Weight: 493.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(Cc1ccccc1)C2=O

Standard InChI:  InChI=1S/C30H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(34)27-26-28(32-31-27)30(36)33(29(26)35)23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,31,32)

Standard InChI Key:  KJYHBJPRBRMHPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.6559    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3950   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5370   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1841    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9974    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0
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  2 10  2  0
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  1 11  2  0
 24 25  1  0
 25 26  1  0
  8 12  1  0
 26 27  1  0
  1  5  1  0
 27 28  1  0
 12 13  1  0
  3 29  1  0
  4  2  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
  2  3  1  0
 31 32  1  0
 14 15  1  0
 32 33  2  0
  3  1  1  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  4  5  2  0
  7 36  1  0
 36  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098806

   5-benzyl-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: 7.65

#Rotatable Bonds: 19

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: 8.18

CX LogD: 8.15

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: -0.48

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