ID: ALA4444225

Max Phase: Preclinical

Molecular Formula: C32H25F12NO3

Molecular Weight: 699.53

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3CCN12

Standard InChI:  InChI=1S/C32H25F12NO3/c1-16-4-24(46)12-26-25-13-28(48-15-18-7-22(31(39,40)41)11-23(8-18)32(42,43)44)27(9-19(25)2-3-45(16)26)47-14-17-5-20(29(33,34)35)10-21(6-17)30(36,37)38/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1

Standard InChI Key:  XMZOQWHICFQDJR-DXPJPUQTSA-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: 699.53

Molecular Weight (Monoisotopic): 699.1643

AlogP: 9.57

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.98

CX LogP: 9.06

CX LogD: 8.92

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: 0.02

References

1. Zheng H, Dong Y, Li L, Sun B, Liu L, Yuan H, Lou H..  (2016)  Novel Benzo[a]quinolizidine Analogs Induce Cancer Cell Death through Paraptosis and Apoptosis.,  59  (10): [PMID:27077446] [10.1021/acs.jmedchem.6b00484]

Source

Source(1):

• Scientific Literature