(S)-11-[4-(2-Dimethylamino-ethoxy)-phenyl]-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

ID: ALA1628190

Cas Number: 120382-04-9

PubChem CID: 119588

Max Phase: Preclinical

Molecular Formula: C28H37NO3

Molecular Weight: 435.61

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1

Standard InChI:  InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1

Standard InChI Key:  VBPPJMXMMHJPDP-JZFZMOLRSA-N

Molfile:  

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M  END

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR2 Tclin Estrogen receptor beta (9272 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Esr1 Estrogen receptor (1901 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

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 435.61Molecular Weight (Monoisotopic): 435.2773AlogP: 4.94#Rotatable Bonds: 5
Polar Surface Area: 52.93Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.31CX Basic pKa: 8.77CX LogP: 4.83CX LogD: 3.63
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.70Np Likeness Score: 1.11

References

1. Poupaert JH, Lambert DM, Vamecq J, Abul-Hajj YJ.  (1995)  Molecular modeling studies on 11-aminoethoxyphenyl and 7-aminoethoxyphenyl estradiols. evidence suggesting a common hydrophobic pocket in estrogen receptor,  (8): [10.1016/0960-894X(95)00128-G]
2. Hanson RN, Hua E, Hendricks JA, Labaree D, Hochberg RB..  (2012)  Synthesis and evaluation of 11β-(4-substituted phenyl) estradiol analogs: transition from estrogen receptor agonists to antagonists.,  20  (12): [PMID:22608920] [10.1016/j.bmc.2012.04.041]

Source