ID: ALA389704
Chembl Id: CHEMBL389704
Cas Number: 571-92-6
PubChem CID: 66419
Product Number: K137282
Max Phase: Preclinical
Molecular Formula: C18H22O3
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1
Standard InChI Key: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 286.37 | Molecular Weight (Monoisotopic): 286.1569 | AlogP: 3.25 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.88 | CX Basic pKa: ┄ | CX LogP: 2.60 | CX LogD: 2.59 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 2.34 |
| 1. Wiese TE, Polin LA, Palomino E, Brooks SC.. (1997) Induction of the estrogen specific mitogenic response of MCF-7 cells by selected analogues of estradiol-17 beta: a 3D QSAR study., 40 (22): [PMID:9357533] [10.1021/jm9703294] |
| 2. Cadot C, Laplante Y, Kamal F, Luu-The V, Poirier D.. (2007) C6-(N,N-butyl-methyl-heptanamide) derivatives of estrone and estradiol as inhibitors of type 1 17beta-hydroxysteroid dehydrogenase: Chemical synthesis and biological evaluation., 15 (2): [PMID:17110114] [10.1016/j.bmc.2006.10.055] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022] |
| 6. Poirier D, Roy J, Cortés-Benítez F, Dutour R.. (2016) Targeting cytochrome P450 (CYP) 1B1 with steroid derivatives., 26 (21): [PMID:27687674] [10.1016/j.bmcl.2016.09.046] |
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