methyl 2-(3-stearoyl-1H-pyrazole-5-carboxamido)benzoate

ID: ALA1098845

PubChem CID: 46888363

Max Phase: Preclinical

Molecular Formula: C30H45N3O4

Molecular Weight: 511.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)[nH]n1

Standard InChI:  InChI=1S/C30H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28(34)26-23-27(33-32-26)29(35)31-25-21-19-18-20-24(25)30(36)37-2/h18-21,23H,3-17,22H2,1-2H3,(H,31,35)(H,32,33)

Standard InChI Key:  QJUGOOPECIZKFV-UHFFFAOYSA-N

Molfile:  

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  1  7  1  0
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 36  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098845

   methyl 2-(3-stearoyl-1H-pyrazole-5-carboxamido)benzoate

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: 511.71

Molecular Weight (Monoisotopic): 511.3410

AlogP: 7.89

#Rotatable Bonds: 20

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.53

CX Basic pKa: ┄

CX LogP: 9.26

CX LogD: 9.02

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.69

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