ID: ALA4867559

Max Phase: Preclinical

Molecular Formula: C30H26F4N4O2

Molecular Weight: 550.56

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1

Standard InChI:  InChI=1S/C30H26F4N4O2/c31-27-15-24(6-9-28(27)39-20-23-3-1-2-22(14-23)17-35)29-16-26(36-40-29)19-38-12-10-37(11-13-38)18-21-4-7-25(8-5-21)30(32,33)34/h1-9,14-16H,10-13,18-20H2

Standard InChI Key:  QXBAVMHRENTKKG-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: 550.56

Molecular Weight (Monoisotopic): 550.1992

AlogP: 6.27

#Rotatable Bonds: 8

Polar Surface Area: 65.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

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: 40

QED Weighted: 0.24

Np Likeness Score: -1.82

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