ID: ALA4561991

Max Phase: Preclinical

Molecular Formula: C26H25Cl2N5O6S

Molecular Weight: 606.49

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cc(Cl)ccc3Cl)c3ccccc23)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H25Cl2N5O6S/c27-16-5-6-20(28)14(7-16)10-33-11-19(17-3-1-2-4-22(17)33)24(35)18-9-30-13-31-26(18)32-21-8-15(23(34)25(21)36)12-39-40(29,37)38/h1-7,9,11,13,15,21,23,25,34,36H,8,10,12H2,(H2,29,37,38)(H,30,31,32)/t15-,21-,23-,25+/m1/s1

Standard InChI Key:  ZPRXBLNQGBGAAZ-KSZWDZKGSA-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: 606.49

Molecular Weight (Monoisotopic): 605.0903

AlogP: 2.76

#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: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.75

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