4,4'-((5-(4-(Aminomethyl)phenoxy)-1,3-phenylene)bis(oxy))dibenzimidamide

ID: ALA5279198

Max Phase: Preclinical

Molecular Formula: C27H25N5O3

Molecular Weight: 467.53

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1

Standard InChI:  InChI=1S/C27H25N5O3/c28-16-17-1-7-20(8-2-17)33-23-13-24(34-21-9-3-18(4-10-21)26(29)30)15-25(14-23)35-22-11-5-19(6-12-22)27(31)32/h1-15H,16,28H2,(H3,29,30)(H3,31,32)

Standard InChI Key:  RXXCBUJREGMALF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279198

   ---

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: 467.53

Molecular Weight (Monoisotopic): 467.1957

AlogP: 5.09

#Rotatable Bonds: 9

Polar Surface Area: 153.45

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 11.97

CX LogP: 3.44

CX LogD: -3.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -0.06

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