ID: ALA4521457

Max Phase: Preclinical

Molecular Formula: C27H29N5O7S

Molecular Weight: 567.62

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ccccc32)c1

Standard InChI:  InChI=1S/C27H29N5O7S/c1-38-18-6-4-5-16(9-18)12-32-13-21(19-7-2-3-8-23(19)32)25(34)20-11-29-15-30-27(20)31-22-10-17(24(33)26(22)35)14-39-40(28,36)37/h2-9,11,13,15,17,22,24,26,33,35H,10,12,14H2,1H3,(H2,28,36,37)(H,29,30,31)/t17-,22-,24-,26+/m1/s1

Standard InChI Key:  UWTVTBUAJYQNJJ-DPJTZOKTSA-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: 567.62

Molecular Weight (Monoisotopic): 567.1788

AlogP: 1.46

#Rotatable Bonds: 10

Polar Surface Area: 178.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 4.16

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.52

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