ID: ALA4452112

Max Phase: Preclinical

Molecular Formula: C36H44Br2N8O2

Molecular Weight: 780.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCOc1ccc(CCn2cc(-c3ccc(-c4cn(CCc5ccc(OCCCN(C)C)c(Br)c5)nn4)cc3)nn2)cc1Br

Standard InChI:  InChI=1S/C36H44Br2N8O2/c1-43(2)17-5-21-47-35-13-7-27(23-31(35)37)15-19-45-25-33(39-41-45)29-9-11-30(12-10-29)34-26-46(42-40-34)20-16-28-8-14-36(32(38)24-28)48-22-6-18-44(3)4/h7-14,23-26H,5-6,15-22H2,1-4H3

Standard InChI Key:  SDGPZYBIYQADRA-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: 780.61

Molecular Weight (Monoisotopic): 778.1954

AlogP: 6.88

#Rotatable Bonds: 18

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: 5

Heavy Atoms: 48

QED Weighted: 0.09

Np Likeness Score: -0.73

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