| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468509
Max Phase: Preclinical
Molecular Formula: C32H37F3N2O4S
Molecular Weight: 602.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C32H37F3N2O4S/c1-19-18-37(42(40,41)28-7-5-4-6-27(28)32(33,34)35)20(2)17-36(19)30(39)22-9-10-23-21(16-22)8-11-25-24(23)14-15-31(3)26(25)12-13-29(31)38/h4-7,9-10,16,19-20,24-26H,8,11-15,17-18H2,1-3H3/t19?,20?,24-,25-,26+,31+/m1/s1
Standard InChI Key: FMFAWFZDRSOAGR-CCKQMPDHSA-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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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 602.72 | Molecular Weight (Monoisotopic): 602.2426 | AlogP: 6.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 6.31 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.43 | Np Likeness Score: -0.14 |
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):