ID: ALA4070097

Max Phase: Preclinical

Molecular Formula: C14H19F3N2O2S

Molecular Weight: 336.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C

Standard InChI:  InChI=1S/C14H19F3N2O2S/c1-10-9-19(11(2)8-18(10)3)22(20,21)13-7-5-4-6-12(13)14(15,16)17/h4-7,10-11H,8-9H2,1-3H3/t10-,11+/m1/s1

Standard InChI Key:  JKJWUMFSZMNRSY-MNOVXSKESA-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: 336.38

Molecular Weight (Monoisotopic): 336.1119

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.49

CX LogP: 2.58

CX LogD: 2.53

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.25

References

1. Cortés-Benítez F, Roy J, Maltais R, Poirier D..  (2017)  Impact of androstane A- and D-ring inversion on 17β-hydroxysteroid dehydrogenase type 3 inhibitory activity, androgenic effect and metabolic stability.,  25  (7): [PMID:28254377] [10.1016/j.bmc.2017.02.008]

Source

Source(1):

• Scientific Literature