ID: ALA4556519

Max Phase: Preclinical

Molecular Formula: C35H49F3N2O4S

Molecular Weight: 650.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C#C[C@]1(O)CC[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@@]21C

Standard InChI:  InChI=1S/C35H49F3N2O4S/c1-6-34(42)16-14-28-26-12-11-25-19-33(41,18-17-31(25,4)27(26)13-15-32(28,34)5)22-39-20-24(3)40(21-23(39)2)45(43,44)30-10-8-7-9-29(30)35(36,37)38/h1,7-10,23-28,41-42H,11-22H2,2-5H3/t23?,24?,25-,26+,27-,28-,31-,32-,33+,34-/m0/s1

Standard InChI Key:  BPSYMZDGGLPWHZ-TXFUIGSWSA-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: 650.85

Molecular Weight (Monoisotopic): 650.3365

AlogP: 5.93

#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: 5.69

CX LogD: 5.40

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.40

Np Likeness Score: 0.27

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