11alpha-(4-(4-(2-(4-methylpiperazin-1-yl)acetamido)benzoyl)oxy-3,17beta-bis(methoxymethoxy)estra-1,3,5(10)-triene

ID: ALA4169602

PubChem CID: 145955331

Max Phase: Preclinical

Molecular Formula: C36H49N3O7

Molecular Weight: 635.80

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)CN3CCN(C)CC3)cc2)C[C@]2(C)[C@@H](OCOC)CC[C@@H]12

Standard InChI:  InChI=1S/C36H49N3O7/c1-36-20-31(46-35(41)24-5-8-26(9-6-24)37-33(40)21-39-17-15-38(2)16-18-39)34-28-12-10-27(44-22-42-3)19-25(28)7-11-29(34)30(36)13-14-32(36)45-23-43-4/h5-6,8-10,12,19,29-32,34H,7,11,13-18,20-23H2,1-4H3,(H,37,40)/t29-,30-,31+,32-,34+,36-/m0/s1

Standard InChI Key:  LIHWVDAMULPTPM-KSTOOANQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4169602

   ---

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: 635.80

Molecular Weight (Monoisotopic): 635.3571

AlogP: 4.54

#Rotatable Bonds: 11

Polar Surface Area: 98.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.81

CX Basic pKa: 7.21

CX LogP: 4.82

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: 0.23

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