11alpha-(4-(2-dimethylaminoacetamido)benzoyl)oxy-3,17beta-dihydroxyestra-1,3,5(10)-triene

ID: ALA4159287

PubChem CID: 145960105

Max Phase: Preclinical

Molecular Formula: C29H36N2O5

Molecular Weight: 492.62

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)Nc1ccc(C(=O)O[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/C29H36N2O5/c1-29-15-24(36-28(35)17-4-7-19(8-5-17)30-26(34)16-31(2)3)27-21-11-9-20(32)14-18(21)6-10-22(27)23(29)12-13-25(29)33/h4-5,7-9,11,14,22-25,27,32-33H,6,10,12-13,15-16H2,1-3H3,(H,30,34)/t22-,23-,24+,25-,27+,29-/m0/s1

Standard InChI Key:  CVCPVMKBXMEWBR-WGNSLHQYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4159287

    ---

Associated Targets(Human)

Ishikawa (877 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 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: 492.62Molecular Weight (Monoisotopic): 492.2624AlogP: 3.94#Rotatable Bonds: 5
Polar Surface Area: 99.10Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.59CX Basic pKa: 7.11CX LogP: 4.06CX LogD: 3.88
Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.55Np Likeness Score: 0.87

References

1. Lao K, Wang Y, Chen M, Zhang J, You Q, Xiang H..  (2017)  Design, synthesis and biological evaluation of novel 2-methoxyestradiol analogs as dual selective estrogen receptor modulators (SERMs) and antiangiogenic agents.,  139  [PMID:28810190] [10.1016/j.ejmech.2017.08.016]

Source