| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NORGESTRIENONE
ID: ALA1908319
Max Phase: Phase
Molecular Formula: C20H22O2
Molecular Weight: 294.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-101105
Synonyms from Alternative Forms(1):
Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
Standard InChI: InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1
Standard InChI Key: GVDMJXQHPUYPHP-FYQPLNBISA-N
Associated Targets(Human)
Estrogen receptor 3070 Activities
Progesterone receptor 8562 Activities
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Androgen Receptor 11781 Activities
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Mineralocorticoid receptor 2134 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glucocorticoid receptor 14987 Activities
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Associated Targets(non-human)
Progesterone receptor 449 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | 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 |
|---|
Properties
| Molecular Weight: 294.39 | Molecular Weight (Monoisotopic): 294.1620 | AlogP: 3.33 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 1.93 |
References
| 1. Waszkowycz B, Clark DE, Frenkel D, Li J, Murray CW, Robson B, Westhead DR.. (1994) PRO_LIGAND: an approach to de novo molecular design. 2. Design of novel molecules from molecular field analysis (MFA) models and pharmacophores., 37 (23): [PMID:7966160] [10.1021/jm00049a019] |
| 2. Doré JC, Gilbert J, Ojasoo T, Raynaud JP.. (1986) Correspondence analysis applied to steroid receptor binding., 29 (1): [PMID:3001307] [10.1021/jm00151a009] |
| 3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 4. Lee DL, Kollman PA, Marsh FJ, Wolff ME.. (1977) Quantitative relationships between steroid structure and binding to putative progesterone receptors., 20 (9): [PMID:926114] [10.1021/jm00219a006] |
| 5. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(3):