ID: ALA5196178

Max Phase: Preclinical

Molecular Formula: C15H14N4O3S

Molecular Weight: 330.37

Representations

Canonical SMILES:  Cc1cccc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1

Standard InChI:  InChI=1S/C15H14N4O3S/c1-11-3-2-4-13(9-11)19-10-15(17-18-19)12-5-7-14(8-6-12)22-23(16,20)21/h2-10H,1H3,(H2,16,20,21)

Standard InChI Key:  CSOKZJGPZJCILW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.37

Molecular Weight (Monoisotopic): 330.0787

AlogP: 1.83

#Rotatable Bonds: 4

Polar Surface Area: 100.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.81

References

1. Biernacki K, Ciupak O, Daśko M, Rachon J, Kozak W, Rak J, Kubiński K, Masłyk M, Martyna A, Śliwka-Kaszyńska M, Wietrzyk J, Świtalska M, Nocentini A, Supuran CT, Demkowicz S..  (2022)  Development of Sulfamoylated 4-(1-Phenyl-1H-1,2,3-triazol-4-yl)phenol Derivatives as Potent Steroid Sulfatase Inhibitors for Efficient Treatment of Breast Cancer.,  65  (6.0): [PMID:35235747] [10.1021/acs.jmedchem.1c02220]

Source

Source(1):

• Scientific Literature