ID: ALA4861159

Max Phase: Preclinical

Molecular Formula: C29H28F3N3O2

Molecular Weight: 507.56

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1

Standard InChI:  InChI=1S/C29H28F3N3O2/c30-29(31,32)25-10-6-22(7-11-25)19-34-14-16-35(17-15-34)20-26-18-28(37-33-26)24-8-12-27(13-9-24)36-21-23-4-2-1-3-5-23/h1-13,18H,14-17,19-21H2

Standard InChI Key:  ZPPYPTBCGVBXQX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 507.56

Molecular Weight (Monoisotopic): 507.2134

AlogP: 6.26

#Rotatable Bonds: 8

Polar Surface Area: 41.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.01

CX LogP: 5.94

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.42

References

1. İbiş K, Nalbat E, Çalışkan B, Kahraman DC, Cetin-Atalay R, Banoglu E..  (2021)  Synthesis and biological evaluation of novel isoxazole-piperazine hybrids as potential anti-cancer agents with inhibitory effect on liver cancer stem cells.,  221  [PMID:33951549] [10.1016/j.ejmech.2021.113489]

Source

Source(1):

• Scientific Literature