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

ID: ALA4173476

PubChem CID: 145952292

Max Phase: Preclinical

Molecular Formula: C31H38N2O5

Molecular Weight: 518.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12C[C@@H](OC(=O)c3ccc(NC(=O)CN4CCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C31H38N2O5/c1-31-17-26(29-23-11-9-22(34)16-20(23)6-10-24(29)25(31)12-13-27(31)35)38-30(37)19-4-7-21(8-5-19)32-28(36)18-33-14-2-3-15-33/h4-5,7-9,11,16,24-27,29,34-35H,2-3,6,10,12-15,17-18H2,1H3,(H,32,36)/t24-,25-,26+,27-,29+,31-/m0/s1

Standard InChI Key:  HHHHMPDGIQPWPC-DFKRMGCYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4173476

   ---

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: 518.65

Molecular Weight (Monoisotopic): 518.2781

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.59

CX Basic pKa: 7.27

CX LogP: 4.47

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: 0.60

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