ID: ALA4552495

Max Phase: Preclinical

Molecular Formula: C33H46F4N2O4S

Molecular Weight: 642.80

Molecule Type: Unknown

Associated Items:

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(=O)[C@H](F)C[C@@H]32)C1

Standard InChI:  InChI=1S/C33H46F4N2O4S/c1-20-18-39(44(42,43)28-8-6-5-7-25(28)33(35,36)37)21(2)17-38(20)19-32(41)14-13-30(3)22(16-32)9-10-23-24(30)11-12-31(4)26(23)15-27(34)29(31)40/h5-8,20-24,26-27,41H,9-19H2,1-4H3/t20?,21?,22-,23+,24-,26-,27+,30-,31-,32+/m0/s1

Standard InChI Key:  MJOSOKIKICFIQC-BLOJTZQWSA-N

Associated Targets(Human)

Estradiol 17-beta-dehydrogenase 3 821 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

LAPC4 305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 642.80Molecular Weight (Monoisotopic): 642.3114AlogP: 6.08#Rotatable Bonds: 4
Polar Surface Area: 77.92Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.37CX LogP: 6.12CX LogD: 5.84
Aromatic Rings: 1Heavy Atoms: 44QED Weighted: 0.40Np Likeness Score: 0.44

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