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

ID: ALA1098533

PubChem CID: 46888285

Max Phase: Preclinical

Molecular Formula: C29H39ClFN3O3

Molecular Weight: 532.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(F)c(Cl)c1)C2=O

Standard InChI:  InChI=1S/C29H39ClFN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)26-25-27(33-32-26)29(37)34(28(25)36)21-18-19-23(31)22(30)20-21/h18-20H,2-17H2,1H3,(H,32,33)

Standard InChI Key:  JODYQHMJRBYTPQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1098533

   5-(3-chloro-4-fluorophenyl)-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: 532.10

Molecular Weight (Monoisotopic): 531.2664

AlogP: 8.45

#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: 8.86

CX LogD: 7.33

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: -0.94

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