ID: ALA5200805

Max Phase: Preclinical

Molecular Formula: C14H10I2N4O3S

Molecular Weight: 568.13

Representations

Canonical SMILES:  NS(=O)(=O)Oc1ccc(-c2cn(-c3cc(I)cc(I)c3)nn2)cc1

Standard InChI:  InChI=1S/C14H10I2N4O3S/c15-10-5-11(16)7-12(6-10)20-8-14(18-19-20)9-1-3-13(4-2-9)23-24(17,21)22/h1-8H,(H2,17,21,22)

Standard InChI Key:  GZNKWXAYSNZKFA-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: 568.13

Molecular Weight (Monoisotopic): 567.8563

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 100.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.51

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