ID: ALA4514025

Max Phase: Preclinical

Molecular Formula: C27H26F3N5O6S

Molecular Weight: 605.60

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C27H26F3N5O6S/c28-27(29,30)17-5-3-4-15(8-17)11-35-12-20(18-6-1-2-7-22(18)35)24(37)19-10-32-14-33-26(19)34-21-9-16(23(36)25(21)38)13-41-42(31,39)40/h1-8,10,12,14,16,21,23,25,36,38H,9,11,13H2,(H2,31,39,40)(H,32,33,34)/t16-,21-,23-,25+/m1/s1

Standard InChI Key:  ZKRPPCXDNMNUFZ-AVSDHJAHSA-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: 605.60

Molecular Weight (Monoisotopic): 605.1556

AlogP: 2.47

#Rotatable Bonds: 9

Polar Surface Area: 169.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 4.16

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.74

References

1.  (2017)  Novel heterocyclic compound, method for preparing same, and pharmaceutical composition comprising same as active ingredient for preventing or treating cancer, 

Source

Source(1):

• Patent Bioactivity Data