| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3754525
Max Phase: Preclinical
Molecular Formula: C20H26N4O
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(c3nnn[nH]3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C20H26N4O/c1-19-9-7-12(18-21-23-24-22-18)11-13(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,11,14-16H,4-10H2,1-2H3,(H,21,22,23,24)/t14-,15-,16-,19-,20-/m0/s1
Standard InChI Key: HVXDOJKJRIHIDP-UKSSEWCLSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: Small molecule | 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: 338.45 | Molecular Weight (Monoisotopic): 338.2107 | AlogP: 3.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.53 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: 1.23 |
References
| 1. Aggarwal S, Mahapatra MK, Kumar R, Bhardwaj TR, Hartmann RW, Haupenthal J, Kumar M.. (2016) Synthesis and biological evaluation of 3-tetrazolo steroidal analogs: Novel class of 5α-reductase inhibitors., 24 (4): [PMID:26780831] [10.1016/j.bmc.2015.12.048] |
Source
Source(1):