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ID: ALA3753809
Max Phase: Preclinical
Molecular Formula: C19H24N4O
Molecular Weight: 324.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C=C(c5nnn[nH]5)CC[C@@H]43)[C@@H]1CCC2=O
Standard InChI: InChI=1S/C19H24N4O/c1-19-9-8-14-13-4-3-12(18-20-22-23-21-18)10-11(13)2-5-15(14)16(19)6-7-17(19)24/h2,10,13-16H,3-9H2,1H3,(H,20,21,22,23)/t13-,14+,15+,16-,19-/m0/s1
Standard InChI Key: NJBAIXWRTTUFPQ-RGQDEETRSA-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: 324.43 | Molecular Weight (Monoisotopic): 324.1950 | AlogP: 3.33 | #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: 3.24 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: 1.15 |
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):