ID: ALA4468460

Max Phase: Preclinical

Molecular Formula: C32H45F3N2O4S

Molecular Weight: 610.78

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C32H45F3N2O4S/c1-20-18-37(42(40,41)28-7-5-4-6-27(28)32(33,34)35)21(2)17-36(20)19-31(39)15-13-23-22(16-31)8-9-25-24(23)12-14-30(3)26(25)10-11-29(30)38/h4-7,20-26,39H,8-19H2,1-3H3/t20?,21?,22-,23-,24+,25+,26-,30-,31+/m0/s1

Standard InChI Key:  PCSOYNUQIPGXEE-DOGIUROUSA-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: 610.78

Molecular Weight (Monoisotopic): 610.3052

AlogP: 5.74

#Rotatable Bonds: 4

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: 7.40

CX LogP: 5.80

CX LogD: 5.50

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.47

Np Likeness Score: 0.41

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