ID: ALA2170747

Max Phase: Preclinical

Molecular Formula: C14H8F2N2O3S

Molecular Weight: 322.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1F

Standard InChI:  InChI=1S/C14H8F2N2O3S/c15-7-2-4-9(20)12(16)11(7)13(21)18-14-17-8-3-1-6(19)5-10(8)22-14/h1-5,19-20H,(H,17,18,21)

Standard InChI Key:  WAIPUKHVRXNDDF-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: 322.29

Molecular Weight (Monoisotopic): 322.0224

AlogP: 3.24

#Rotatable Bonds: 2

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.62

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.74

References

1. Spadaro A, Frotscher M, Hartmann RW..  (2012)  Optimization of hydroxybenzothiazoles as novel potent and selective inhibitors of 17β-HSD1.,  55  (5): [PMID:22277094] [10.1021/jm201711b]

Source

Source(1):

• Scientific Literature