| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3753825
Max Phase: Preclinical
Molecular Formula: C21H29N5O
Molecular Weight: 367.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C21H29N5O/c1-20-10-8-13(19-22-24-25-23-19)12-14(20)4-5-15-16(20)9-11-21(2)17(15)6-7-18(27)26(21)3/h4,12,15-17H,5-11H2,1-3H3,(H,22,23,24,25)/t15-,16+,17+,20+,21+/m1/s1
Standard InChI Key: VSQWRSWTFXPDHE-OZMCLOMFSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 367.50 | Molecular Weight (Monoisotopic): 367.2372 | AlogP: 3.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.77 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: 0.87 |
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):