METHALLENESTRIL
ID: ALA1697842
Max Phase: Phase
Molecular Formula: C18H22O3
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): Methallenestrol | Methallenoestril | NSC-74235
Synonyms from Alternative Forms(3):
Canonical SMILES: CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O
Standard InChI: InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)
Standard InChI Key: KHLJKRBMZVNZOC-UHFFFAOYSA-N
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: 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 |
|---|
Properties
| Molecular Weight: 286.37 | Molecular Weight (Monoisotopic): 286.1569 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: 0.17 |
References
| 1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262] |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(3):