3-({2-[Tris(4-methoxyphenyl)methoxy]ethyl}amino)propanoic acid

ID: ALA2403786

PubChem CID: 71739591

Max Phase: Preclinical

Molecular Formula: C27H31NO6

Molecular Weight: 465.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(OCCNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C27H31NO6/c1-31-23-10-4-20(5-11-23)27(21-6-12-24(32-2)13-7-21,22-8-14-25(33-3)15-9-22)34-19-18-28-17-16-26(29)30/h4-15,28H,16-19H2,1-3H3,(H,29,30)

Standard InChI Key:  GCIWBLKRYTXLGU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2403786

   3-[2-[Tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid

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: 465.55

Molecular Weight (Monoisotopic): 465.2151

AlogP: 4.09

#Rotatable Bonds: 13

Polar Surface Area: 86.25

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.04

CX Basic pKa: 9.69

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.12

References

1. Sitka I, Allmendinger L, Fülep G, Höfner G, Wanner KT..  (2013)  Synthesis of N-substituted acyclic β-amino acids and their investigation as GABA uptake inhibitors.,  65  [PMID:23770450] [10.1016/j.ejmech.2013.04.063]

Source

Source(1):

• Scientific Literature