ID: ALA4451648

Max Phase: Preclinical

Molecular Formula: C33H49F3N2O4S

Molecular Weight: 626.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C33H49F3N2O4S/c1-21-19-38(43(41,42)28-8-6-5-7-27(28)33(34,35)36)22(2)18-37(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(39)31(25,4)14-13-26(24)30/h5-8,21-26,29,39-40H,9-20H2,1-4H3/t21?,22?,23-,24-,25-,26-,29-,30-,31-,32+/m0/s1

Standard InChI Key:  AQJPSIXOOBCNMP-SVZRHAQLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 626.83

Molecular Weight (Monoisotopic): 626.3365

AlogP: 5.92

#Rotatable Bonds: 4

Polar Surface Area: 81.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.37

CX LogP: 5.54

CX LogD: 5.25

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.43

Np Likeness Score: 0.50

References

1. Cortés-Benítez F, Roy J, Perreault M, Maltais R, Poirier D..  (2019)  A- and D-Ring Structural Modifications of an Androsterone Derivative Inhibiting 17β-Hydroxysteroid Dehydrogenase Type 3: Chemical Synthesis and Structure-Activity Relationships.,  62  (15): [PMID:31268309] [10.1021/acs.jmedchem.9b00624]

Source

Source(1):

• Scientific Literature