1-(8-aminooctyl)-1,3,3-tris(8-carbamimidamidooctyl)urea

ID: ALA5171616

PubChem CID: 168269625

Max Phase: Preclinical

Molecular Formula: C36H78N12O

Molecular Weight: 695.10

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCCCCCCN(CCCCCCCCN)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N

Standard InChI:  InChI=1S/C36H78N12O/c37-25-17-9-1-5-13-21-29-47(30-22-14-6-2-10-18-26-44-33(38)39)36(49)48(31-23-15-7-3-11-19-27-45-34(40)41)32-24-16-8-4-12-20-28-46-35(42)43/h1-32,37H2,(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)

Standard InChI Key:  CVUNBDGSCPPQJJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5171616

   ---

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: 695.10

Molecular Weight (Monoisotopic): 694.6422

AlogP: 5.48

#Rotatable Bonds: 35

Polar Surface Area: 235.27

Molecular Species: BASE

HBA: 5

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 4

CX Acidic pKa: ┄

CX Basic pKa: 12.73

CX LogP: 4.76

CX LogD: -5.08

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.02

Np Likeness Score: 0.00

References

1. D'Agostino I, Ardino C, Poli G, Sannio F, Lucidi M, Poggialini F, Visaggio D, Rango E, Filippi S, Petricci E, Visca P, Botta L, Docquier JD, Dreassi E..  (2022)  Antibacterial alkylguanidino ureas: Molecular simplification approach, searching for membrane-based MoA.,  231  [PMID:35168113] [10.1016/j.ejmech.2022.114158]

Source

Source(1):

• Scientific Literature