| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4515514
Max Phase: Preclinical
Molecular Formula: C32H39F3N2O4S
Molecular Weight: 604.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C32H39F3N2O4S/c1-19-17-37(42(40,41)29-7-5-4-6-27(29)32(33,34)35)20(2)16-36(19)18-22-14-25-21(15-28(22)38)8-9-24-23(25)12-13-31(3)26(24)10-11-30(31)39/h4-7,14-15,19-20,23-24,26,38H,8-13,16-18H2,1-3H3/t19?,20?,23-,24+,26-,31-/m0/s1
Standard InChI Key: NOQAYEQGBWLRIJ-LNLPLRJESA-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 |
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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: 604.74 | Molecular Weight (Monoisotopic): 604.2583 | AlogP: 6.12 | #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: 9.05 | CX Basic pKa: 6.34 | CX LogP: 6.65 | CX LogD: 6.60 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.46 | Np Likeness Score: 0.19 |
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):