| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445467
Max Phase: Preclinical
Molecular Formula: C33H41F3N2O3S
Molecular Weight: 602.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C33H41F3N2O3S/c1-21-20-38(42(40,41)30-7-5-4-6-29(30)33(34,35)36)22(2)19-37(21)17-15-23-8-10-25-24(18-23)9-11-27-26(25)14-16-32(3)28(27)12-13-31(32)39/h4-8,10,18,21-22,26-28H,9,11-17,19-20H2,1-3H3/t21?,22?,26-,27-,28+,32+/m1/s1
Standard InChI Key: MAEFGFGBQJSFLS-STOOWHJTSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 3 821 Activities
LAPC4 305 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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Associated Targets(non-human)
Testosterone 17-beta-dehydrogenase 3 232 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 602.76 | Molecular Weight (Monoisotopic): 602.2790 | AlogP: 6.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.94 | CX LogP: 7.24 | CX LogD: 7.11 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.39 | Np Likeness Score: 0.08 |
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):