4-(3,5-Bis(4-(aminomethyl)phenoxy)phenoxy)-benzimidamide

ID: ALA5275339

Max Phase: Preclinical

Molecular Formula: C27H26N4O3

Molecular Weight: 454.53

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H26N4O3/c28-16-18-1-7-21(8-2-18)32-24-13-25(33-22-9-3-19(17-29)4-10-22)15-26(14-24)34-23-11-5-20(6-12-23)27(30)31/h1-15H,16-17,28-29H2,(H3,30,31)

Standard InChI Key:  HZPZADBHSBTKBW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275339

   ---

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: 454.53

Molecular Weight (Monoisotopic): 454.2005

AlogP: 5.26

#Rotatable Bonds: 9

Polar Surface Area: 129.60

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 11.67

CX LogP: 3.65

CX LogD: -2.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.20

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