ID: ALA5192997

Max Phase: Preclinical

Molecular Formula: C16H16N4O3S

Molecular Weight: 344.40

Representations

Canonical SMILES:  CCc1cccc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1

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

Standard InChI Key:  WFAVSQIJQFPBCZ-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: 2.08

#Rotatable Bonds: 5

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: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.63

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