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

ID: ALA4546434

Chembl Id: CHEMBL4546434

PubChem CID: 141435699

Max Phase: Preclinical

Molecular Formula: C19H17F3N2O4

Molecular Weight: 394.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2n[nH]cc2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H17F3N2O4/c1-25-15-8-12(9-16(26-2)18(15)27-3)17-14(10-23-24-17)11-4-6-13(7-5-11)28-19(20,21)22/h4-10H,1-3H3,(H,23,24)

Standard InChI Key:  OATUUKPJWNQKMD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4546434

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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: 394.35

Molecular Weight (Monoisotopic): 394.1140

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.30

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.72

References

1. Wang C, Yang S, Du J, Ni J, Wu Y, Wang J, Guan Q, Zuo D, Bao K, Wu Y, Zhang W..  (2019)  Synthesis and bioevaluation of diarylpyrazoles as antiproliferative agents.,  171  [PMID:30901597] [10.1016/j.ejmech.2019.02.049]

2. 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