ID: ALA4579752

Max Phase: Preclinical

Molecular Formula: C41H88N14O

Molecular Weight: 793.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CCNC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC

Standard InChI:  InChI=1S/C41H88N14O/c1-3-48-39(46)52-31-23-15-7-11-19-27-35-54(33-25-17-9-5-13-21-29-50-37(42)43)41(56)55(34-26-18-10-6-14-22-30-51-38(44)45)36-28-20-12-8-16-24-32-53-40(47)49-4-2/h3-36H2,1-2H3,(H4,42,43,50)(H4,44,45,51)(H3,46,48,52)(H3,47,49,53)

Standard InChI Key:  TVKDFMWBOFNXIF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 793.25

Molecular Weight (Monoisotopic): 792.7266

AlogP: 6.31

#Rotatable Bonds: 38

Polar Surface Area: 243.17

Molecular Species: BASE

HBA: 5

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 4

CX Acidic pKa:

CX Basic pKa: 13.00

CX LogP: 5.70

CX LogD: -3.96

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.02

Np Likeness Score: -0.05

References

1. Pasero C, D'Agostino I, De Luca F, Zamperini C, Deodato D, Truglio GI, Sannio F, Del Prete R, Ferraro T, Visaggio D, Mancini A, Guglielmi MB, Visca P, Docquier JD, Botta M..  (2018)  Alkyl-guanidine Compounds as Potent Broad-Spectrum Antibacterial Agents: Chemical Library Extension and Biological Characterization.,  61  (20): [PMID:30265809] [10.1021/acs.jmedchem.8b00619]

Source

Source(1):

• Scientific Literature