ID: ALA4445121

Max Phase: Preclinical

Molecular Formula: C33H27N3O4S

Molecular Weight: 561.66

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C33H27N3O4S/c37-33(35-41(38,39)27-12-2-1-3-13-27)26-20-18-25(19-21-26)32-34-29-15-6-7-16-30(29)36(32)22-9-23-40-31-17-8-11-24-10-4-5-14-28(24)31/h1-8,10-21H,9,22-23H2,(H,35,37)

Standard InChI Key:  XFTFZEAOAQKNOL-UHFFFAOYSA-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: 561.66

Molecular Weight (Monoisotopic): 561.1722

AlogP: 6.44

#Rotatable Bonds: 9

Polar Surface Area: 90.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.12

CX Basic pKa: 4.86

CX LogP: 5.79

CX LogD: 5.71

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.22

References

1. Ma T, Huang M, Li A, Zhao F, Li D, Liu D, Zhao L..  (2019)  Design, synthesis and biological evaluation of benzimidazole derivatives as novel human Pin1 inhibitors.,  29  (14): [PMID:31103446] [10.1016/j.bmcl.2018.11.045]

Source

Source(1):

• Scientific Literature