1-methyl-3-[N-[[1-[4-oxo-4-(12-oxo-1-oxa-4-azacyclododec-4-yl)butyl]triazol-4-yl]methyl]carbamimidoyl]urea

ID: ALA5276579

Chembl Id: CHEMBL5276579

Max Phase: Preclinical

Molecular Formula: C20H34N8O4

Molecular Weight: 450.54

Names and Identifiers

Canonical SMILES:  CNC(=O)NC(=N)NCc1cn(CCCC(=O)N2CCCCCCCC(=O)OCC2)nn1

Standard InChI:  InChI=1S/C20H34N8O4/c1-22-20(31)24-19(21)23-14-16-15-28(26-25-16)11-7-8-17(29)27-10-6-4-2-3-5-9-18(30)32-13-12-27/h15H,2-14H2,1H3,(H4,21,22,23,24,31)

Standard InChI Key:  LHZCWMITUAJSAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276579

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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: 450.54

Molecular Weight (Monoisotopic): 450.2703

AlogP: 0.74

#Rotatable Bonds: 6

Polar Surface Area: 154.33

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.38

CX Basic pKa: 9.08

CX LogP: 0.12

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.18

References

1. Zhao Z, Li F, Chen W, Yang Q, Lu H, Zhang J..  (2023)  Discovery of aromatic 2-(3-(methylcarbamoyl) guanidino)-N-aylacetamides as highly potent chitinase inhibitors.,  80  [PMID:36709570] [10.1016/j.bmc.2023.117172]

Source

Source(1):

• Scientific Literature