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11-Ethyl-16-fluoro-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

ID: ALA1627362

PubChem CID: 10358519

Max Phase: Preclinical

Molecular Formula: C20H27FO2

Molecular Weight: 318.43

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

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

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    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
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 11  7  1  0
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 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

Associated Targets(Human)

SHBG Tchem Testis-specific androgen-binding protein (320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Esr1 Estrogen receptor (1901 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Afp Alpha-fetoglobulin (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 318.43Molecular Weight (Monoisotopic): 318.1995AlogP: 4.19#Rotatable Bonds: 1
Polar Surface Area: 40.46Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.31CX Basic pKa: CX LogP: 4.29CX LogD: 4.29
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.81Np Likeness Score: 1.78

References

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]

Source