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

ID: ALA2251388

Chembl Id: CHEMBL2251388

PubChem CID: 25156650

Max Phase: Preclinical

Molecular Formula: C29H27ClN2O5

Molecular Weight: 519.00

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H27ClN2O5/c1-19(33)32-28(20-11-13-23(30)14-12-20)16-27(31-32)21-8-6-9-24(15-21)37-17-22-7-4-5-10-25(22)26(18-35-2)29(34)36-3/h4-15,18,28H,16-17H2,1-3H3/b26-18+

Standard InChI Key:  FLUYTTPEGKKBAV-NLRVBDNBSA-N

Alternative Forms

1. Parent:

   

   ALA2251388

   methyl (E)-2-[2-[[3-[2-acetyl-3-(4-chlorophenyl)-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: 519.00

Molecular Weight (Monoisotopic): 518.1608

AlogP: 5.78

#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: 0.72

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.75

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