4-(4-(Ethylthio)phenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

ID: ALA4449830

Chembl Id: CHEMBL4449830

PubChem CID: 155521305

Max Phase: Preclinical

Molecular Formula: C20H22N2O3S

Molecular Weight: 370.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCSc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C20H22N2O3S/c1-5-26-15-8-6-13(7-9-15)16-12-21-22-19(16)14-10-17(23-2)20(25-4)18(11-14)24-3/h6-12H,5H2,1-4H3,(H,21,22)

Standard InChI Key:  LTGCVWMMQQWGIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449830

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.47

Molecular Weight (Monoisotopic): 370.1351

AlogP: 4.88

#Rotatable Bonds: 7

Polar Surface Area: 56.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.30

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.92

References

1. Romagnoli R, Oliva P, Salvador MK, Camacho ME, Padroni C, Brancale A, Ferla S, Hamel E, Ronca R, Grillo E, Bortolozzi R, Rruga F, Mariotto E, Viola G..  (2019)  Design, synthesis and biological evaluation of novel vicinal diaryl-substituted 1H-Pyrazole analogues of combretastatin A-4 as highly potent tubulin polymerization inhibitors.,  181  [PMID:31400707] [10.1016/j.ejmech.2019.111577]

Source

Source(1):

• Scientific Literature