11alpha-(4-(4-(pyrrolidin-1-yl)acetamido)benzoyl)oxy-3,17beta-bis(methoxymethoxy)estra-1,3,5(10)-triene

ID: ALA4171149

PubChem CID: 145950699

Max Phase: Preclinical

Molecular Formula: C35H46N2O7

Molecular Weight: 606.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN3CCCC3)cc2)C[C@]2(C)[C@@H](OCOC)CC[C@@H]12

Standard InChI:  InChI=1S/C35H46N2O7/c1-35-19-30(44-34(39)23-6-9-25(10-7-23)36-32(38)20-37-16-4-5-17-37)33-27-13-11-26(42-21-40-2)18-24(27)8-12-28(33)29(35)14-15-31(35)43-22-41-3/h6-7,9-11,13,18,28-31,33H,4-5,8,12,14-17,19-22H2,1-3H3,(H,36,38)/t28-,29-,30+,31-,33+,35-/m0/s1

Standard InChI Key:  WITQSQHOZSBNHA-MGICSCBLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4171149

   ---

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: 606.76

Molecular Weight (Monoisotopic): 606.3305

AlogP: 5.38

#Rotatable Bonds: 11

Polar Surface Area: 95.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa: 7.27

CX LogP: 5.38

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: 0.31

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