11alpha-(4-(4-(4-methylpiperazin-1-yl)acetamido)benzoyl)oxy-3,17beta-dihydroxyestra-1,3,5(10)-triene

ID: ALA4165547

PubChem CID: 145954696

Max Phase: Preclinical

Molecular Formula: C32H41N3O5

Molecular Weight: 547.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CC(=O)Nc2ccc(C(=O)O[C@@H]3C[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]4CCc5cc(O)ccc5[C@H]43)cc2)CC1

Standard InChI:  InChI=1S/C32H41N3O5/c1-32-18-27(30-24-10-8-23(36)17-21(24)5-9-25(30)26(32)11-12-28(32)37)40-31(39)20-3-6-22(7-4-20)33-29(38)19-35-15-13-34(2)14-16-35/h3-4,6-8,10,17,25-28,30,36-37H,5,9,11-16,18-19H2,1-2H3,(H,33,38)/t25-,26-,27+,28-,30+,32-/m0/s1

Standard InChI Key:  GEEMMPAISCQJEG-FCLURFJZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4165547

   ---

Molecule Features

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

Calculated Properties

Molecular Weight: 547.70

Molecular Weight (Monoisotopic): 547.3046

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 102.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.59

CX Basic pKa: 7.20

CX LogP: 3.91

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.49

Np Likeness Score: 0.49

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

Source(1):

• Scientific Literature