ID: ALA5208522

Max Phase: Preclinical

Molecular Formula: C16H16N4O3S

Molecular Weight: 344.40

Representations

Canonical SMILES:  Cc1cc(C)cc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1

Standard InChI:  InChI=1S/C16H16N4O3S/c1-11-7-12(2)9-14(8-11)20-10-16(18-19-20)13-3-5-15(6-4-13)23-24(17,21)22/h3-10H,1-2H3,(H2,17,21,22)

Standard InChI Key:  DYVDXCMDLIUJGW-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: 344.40

Molecular Weight (Monoisotopic): 344.0943

AlogP: 2.13

#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: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.44

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