ID: ALA4558498

Max Phase: Preclinical

Molecular Formula: C27H27F2N5O6S

Molecular Weight: 587.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F

Standard InChI:  InChI=1S/C27H27F2N5O6S/c1-14-6-15(2-4-21(14)29)10-34-11-20(18-8-17(28)3-5-23(18)34)25(36)19-9-31-13-32-27(19)33-22-7-16(24(35)26(22)37)12-40-41(30,38)39/h2-6,8-9,11,13,16,22,24,26,35,37H,7,10,12H2,1H3,(H2,30,38,39)(H,31,32,33)/t16-,22-,24-,26+/m1/s1

Standard InChI Key:  ICGVNCCUMBPAKP-KTIWIZFTSA-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: 587.61

Molecular Weight (Monoisotopic): 587.1650

AlogP: 2.04

#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: 2.73

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -0.84

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