N-(4-carbamimidoylbenzyl)-N,N'-bis(4-carbamimidoylphenethyl)methanetricarboxamide

ID: ALA5282514

Max Phase: Preclinical

Molecular Formula: C30H35N9O3

Molecular Weight: 569.67

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CCNC(=O)C(C(=O)NCCc2ccc(C(=N)N)cc2)C(=O)NCc2ccc(C(=N)N)cc2)cc1

Standard InChI:  InChI=1S/C30H35N9O3/c31-25(32)21-7-1-18(2-8-21)13-15-37-28(40)24(30(42)39-17-20-5-11-23(12-6-20)27(35)36)29(41)38-16-14-19-3-9-22(10-4-19)26(33)34/h1-12,24H,13-17H2,(H3,31,32)(H3,33,34)(H3,35,36)(H,37,40)(H,38,41)(H,39,42)

Standard InChI Key:  MGUFOKPCSWNPHO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282514

   ---

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: 569.67

Molecular Weight (Monoisotopic): 569.2863

AlogP: 0.49

#Rotatable Bonds: 14

Polar Surface Area: 236.91

Molecular Species: BASE

HBA: 6

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.34

CX Basic pKa: 11.98

CX LogP: -1.02

CX LogD: -7.04

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.28

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