ID: ALA4584785

Max Phase: Preclinical

Molecular Formula: C36H44Br2N8O2

Molecular Weight: 780.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCOc1ccc(CCn2cc(-c3cccc(-c4cn(CCc5ccc(OCCCN(C)C)c(Br)c5)nn4)c3)nn2)cc1Br

Standard InChI:  InChI=1S/C36H44Br2N8O2/c1-43(2)16-6-20-47-35-12-10-27(22-31(35)37)14-18-45-25-33(39-41-45)29-8-5-9-30(24-29)34-26-46(42-40-34)19-15-28-11-13-36(32(38)23-28)48-21-7-17-44(3)4/h5,8-13,22-26H,6-7,14-21H2,1-4H3

Standard InChI Key:  NGZINPISCYPSFG-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: -0.78

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