ID: ALA4461484

Max Phase: Preclinical

Molecular Formula: C36H52Br2N8O2

Molecular Weight: 788.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCOc1ccc(CCn2cc(CCCCCCc3cn(CCc4ccc(OCCCN(C)C)c(Br)c4)nn3)nn2)cc1Br

Standard InChI:  InChI=1S/C36H52Br2N8O2/c1-43(2)19-9-23-47-35-15-13-29(25-33(35)37)17-21-45-27-31(39-41-45)11-7-5-6-8-12-32-28-46(42-40-32)22-18-30-14-16-36(34(38)26-30)48-24-10-20-44(3)4/h13-16,25-28H,5-12,17-24H2,1-4H3

Standard InChI Key:  KIWOAQLILXUVDE-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: 788.67

Molecular Weight (Monoisotopic): 786.2580

AlogP: 6.89

#Rotatable Bonds: 23

Polar Surface Area: 86.36

Molecular Species: BASE

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 7.54

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.65

References

1. Andjouh S, Blache Y..  (2019)  Parallel synthesis of a bis-triazoles library as psammaplin A analogues: A new wave of antibiofilm compounds?,  29  (4): [PMID:30600205] [10.1016/j.bmcl.2018.12.047]

Source

Source(1):

• Scientific Literature