(E)-methyl 2-(2-((3-(1-acetyl-5-(benzo[d][1,3]dioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)methyl)phenyl)-3-methoxyacrylate

ID: ALA2251391

Chembl Id: CHEMBL2251391

PubChem CID: 25156924

Max Phase: Preclinical

Molecular Formula: C30H28N2O7

Molecular Weight: 528.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCO4)C2)c1

Standard InChI:  InChI=1S/C30H28N2O7/c1-19(33)32-27(21-11-12-28-29(14-21)39-18-38-28)15-26(31-32)20-8-6-9-23(13-20)37-16-22-7-4-5-10-24(22)25(17-35-2)30(34)36-3/h4-14,17,27H,15-16,18H2,1-3H3/b25-17+

Standard InChI Key:  HHWQGTAFYDWSFX-KOEQRZSOSA-N

Alternative Forms

1. Parent:

   

   ALA2251391

   methyl (E)-2-[2-[[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

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: 528.56

Molecular Weight (Monoisotopic): 528.1897

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 95.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.44

References

1. Zhao PL, Wang F, Zhang MZ, Liu ZM, Huang W, Yang GF..  (2008)  Synthesis, fungicidal, and insecticidal activities of beta-Methoxyacrylate-containing N-acetyl pyrazoline derivatives.,  56  (22): [PMID:18973342] [10.1021/jf802343p]

Source

Source(1):

• Scientific Literature