(E)-methyl 2-(2-((3-(1-acetyl-5-(4-tert-butylphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)methyl)phenyl)-3-methoxyacrylate

ID: ALA2251387

Chembl Id: CHEMBL2251387

PubChem CID: 25156649

Max Phase: Preclinical

Molecular Formula: C33H36N2O5

Molecular Weight: 540.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3ccc(C(C)(C)C)cc3)C2)c1

Standard InChI:  InChI=1S/C33H36N2O5/c1-22(36)35-31(23-14-16-26(17-15-23)33(2,3)4)19-30(34-35)24-11-9-12-27(18-24)40-20-25-10-7-8-13-28(25)29(21-38-5)32(37)39-6/h7-18,21,31H,19-20H2,1-6H3/b29-21+

Standard InChI Key:  POIBDXQSIXIAFA-XHLNEMQHSA-N

Alternative Forms

1. Parent:

   

   ALA2251387

   methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-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: 540.66

Molecular Weight (Monoisotopic): 540.2624

AlogP: 6.42

#Rotatable Bonds: 8

Polar Surface Area: 77.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.26

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.71

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