2-({2-[Tris-(4-methoxyphenyl)methoxy]ethylamino}-methyl)phenol

ID: ALA473113

PubChem CID: 25149120

Max Phase: Preclinical

Molecular Formula: C31H33NO5

Molecular Weight: 499.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C31H33NO5/c1-34-27-14-8-24(9-15-27)31(25-10-16-28(35-2)17-11-25,26-12-18-29(36-3)19-13-26)37-21-20-32-22-23-6-4-5-7-30(23)33/h4-19,32-33H,20-22H2,1-3H3

Standard InChI Key:  ANIYXLFRLIXJHK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA473113

   2-[[2-[Tris(4-methoxyphenyl)methoxy]ethylamino]methyl]phenol

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: 499.61

Molecular Weight (Monoisotopic): 499.2359

AlogP: 5.52

#Rotatable Bonds: 12

Polar Surface Area: 69.18

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.28

CX Basic pKa: 9.68

CX LogP: 4.96

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.17

References

1. Kragler A, Höfner G, Wanner KT..  (2008)  Synthesis and biological evaluation of aminomethylphenol derivatives as inhibitors of the murine GABA transporters mGAT1-mGAT4.,  43  (11): [PMID:18395300] [10.1016/j.ejmech.2008.01.005]

Source

Source(1):

• Scientific Literature