((Benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))trimethanamine

ID: ALA5289898

Max Phase: Preclinical

Molecular Formula: C27H27N3O3

Molecular Weight: 441.53

Names and Identifiers

Canonical SMILES:  NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1

Standard InChI:  InChI=1S/C27H27N3O3/c28-16-19-1-7-22(8-2-19)31-25-13-26(32-23-9-3-20(17-29)4-10-23)15-27(14-25)33-24-11-5-21(18-30)6-12-24/h1-15H,16-18,28-30H2

Standard InChI Key:  VVUGURQNNBZXSZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289898

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.53

Molecular Weight (Monoisotopic): 441.2052

AlogP: 5.44

#Rotatable Bonds: 9

Polar Surface Area: 105.75

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.74

CX LogP: 3.85

CX LogD: -1.67

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.09

References

1. Hammerschmidt SJ, Maus H, Weldert AC, Gütschow M, Kersten C..  (2023)  Improving binding entropy by higher ligand symmetry? - A case study with human matriptase.,  14  (5): [PMID:37252099] [10.1039/d3md00125c]

Source

Source(1):

• Scientific Literature