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ID: ALA1627362
PubChem CID: 10358519
Max Phase: Preclinical
Molecular Formula: C20H27FO2
Molecular Weight: 318.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1C[C@]2(C)[C@@H](O)[C@@H](F)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
Standard InChI: InChI=1S/C20H27FO2/c1-3-11-10-20(2)16(9-17(21)19(20)23)15-6-4-12-8-13(22)5-7-14(12)18(11)15/h5,7-8,11,15-19,22-23H,3-4,6,9-10H2,1-2H3/t11-,15-,16-,17-,18+,19-,20-/m0/s1
Standard InChI Key: BLLQFETUFOJMGB-JZAPQNHDSA-N
Molfile:
RDKit 2D 26 29 0 0 1 0 0 0 0 0999 V2000 9.7987 -5.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7999 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 -6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3755 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0838 -4.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -6.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5831 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 -5.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5850 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 -7.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0658 -5.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0873 -7.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -5.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -7.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9452 -7.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7975 -4.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8880 -5.4839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 -7.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -4.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 -6.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 -4.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -7.5360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -3.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -6.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -5.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -6.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 8 1 0 5 1 1 0 6 4 1 0 7 1 1 0 8 5 1 0 9 2 1 0 10 6 2 0 11 7 1 0 12 3 1 0 13 6 1 0 14 12 1 0 15 10 1 0 1 16 1 1 11 17 1 1 18 20 1 0 7 19 1 1 20 13 2 0 8 21 1 1 22 18 1 0 23 21 1 0 11 9 1 0 4 3 1 0 14 10 1 0 18 15 2 0 4 24 1 6 3 25 1 1 2 26 1 6 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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: 318.43 | Molecular Weight (Monoisotopic): 318.1995 | AlogP: 4.19 | #Rotatable Bonds: 1 |
Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.31 | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 4.29 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: 1.78 |
1. VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ.. (1993) 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors., 36 (11): [PMID:7684451] [10.1021/jm00063a012] |
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