ID: ALA4539167

Max Phase: Preclinical

Molecular Formula: C35H51F3N2O4S

Molecular Weight: 652.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN5CC(C)N(S(=O)(=O)c6ccccc6C(F)(F)F)CC5C)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C35H51F3N2O4S/c1-22-20-40(45(43,44)31-9-7-6-8-30(31)35(36,37)38)23(2)19-39(22)21-34(42)17-16-32(4)25(18-34)10-11-26-28-13-12-27(24(3)41)33(28,5)15-14-29(26)32/h6-9,22-23,25-29,42H,10-21H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,32-,33+,34+/m0/s1

Standard InChI Key:  WXSSHRIULVSCRA-YBGSIYAZSA-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: 652.86

Molecular Weight (Monoisotopic): 652.3522

AlogP: 6.77

#Rotatable Bonds: 5

Polar Surface Area: 77.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.37

CX LogP: 6.32

CX LogD: 6.04

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.38

Np Likeness Score: 0.46

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