ID: ALA4573093

Max Phase: Preclinical

Molecular Formula: C30H28FN5O6S

Molecular Weight: 605.65

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc4ccccc4c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C30H28FN5O6S/c31-21-7-8-26-22(11-21)24(14-36(26)13-17-5-6-18-3-1-2-4-19(18)9-17)28(38)23-12-33-16-34-30(23)35-25-10-20(27(37)29(25)39)15-42-43(32,40)41/h1-9,11-12,14,16,20,25,27,29,37,39H,10,13,15H2,(H2,32,40,41)(H,33,34,35)/t20-,25-,27-,29+/m1/s1

Standard InChI Key:  IFIIGJXRDOYWOO-NOFZIXGYSA-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: 605.65

Molecular Weight (Monoisotopic): 605.1744

AlogP: 2.75

#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: 3.06

CX LogD: 3.06

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -0.61

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