ID: ALA11473

Max Phase: Preclinical

Molecular Formula: C10H6F3NO5S

Molecular Weight: 309.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1

Standard InChI:  InChI=1S/C10H6F3NO5S/c11-10(12,13)7-4-9(15)18-8-3-5(1-2-6(7)8)19-20(14,16)17/h1-4H,(H2,14,16,17)

Standard InChI Key:  XMGXBRWARBTDGF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 309.22

Molecular Weight (Monoisotopic): 308.9919

AlogP: 1.39

#Rotatable Bonds: 2

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.66

References

1. Woo LW, Howarth NM, Purohit A, Hejaz HA, Reed MJ, Potter BV..  (1998)  Steroidal and nonsteroidal sulfamates as potent inhibitors of steroid sulfatase.,  41  (7): [PMID:9544207] [10.1021/jm970527v]

2. Woo LW, Purohit A, Reed MJ, Potter BV..  (1996)  Active site directed inhibition of estrone sulfatase by nonsteroidal coumarin sulfamates.,  39  (7): [PMID:8691463] [10.1021/jm950931z]

Source

Source(1):

• Scientific Literature