1-(4-(1,2-Diphenylprop-1-en-1-yl)phenoxy)-3-((2-morpholinoethyl)amino)propan-2-ol

ID: ALA4757793

PubChem CID: 162639041

Max Phase: Preclinical

Molecular Formula: C30H36N2O3

Molecular Weight: 472.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccccc1)c1ccc(OCC(O)CNCCN2CCOCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C30H36N2O3/c1-24(25-8-4-2-5-9-25)30(26-10-6-3-7-11-26)27-12-14-29(15-13-27)35-23-28(33)22-31-16-17-32-18-20-34-21-19-32/h2-15,28,31,33H,16-23H2,1H3/b30-24+

Standard InChI Key:  QTEUQPPNKSLDTF-BGABXYSRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757793

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 472.63

Molecular Weight (Monoisotopic): 472.2726

AlogP: 4.33

#Rotatable Bonds: 11

Polar Surface Area: 53.96

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 4.69

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.73

References

1. Rani S,Paul K.  (2020)  Triphenylethylene analogues: Design, synthesis and evaluation of antitumor activity and topoisomerase inhibitors.,  208  [PMID:32898794] [10.1016/j.ejmech.2020.112775]

Source

Source(1):

• Scientific Literature