ID: ALA4562475

Max Phase: Preclinical

Molecular Formula: C34H40Br2N8O2

Molecular Weight: 752.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCOc1ccc(CCn2cc(-c3ccc(-c4cn(CCc5ccc(OCCN(C)C)c(Br)c5)nn4)cc3)nn2)cc1Br

Standard InChI:  InChI=1S/C34H40Br2N8O2/c1-41(2)17-19-45-33-11-5-25(21-29(33)35)13-15-43-23-31(37-39-43)27-7-9-28(10-8-27)32-24-44(40-38-32)16-14-26-6-12-34(30(36)22-26)46-20-18-42(3)4/h5-12,21-24H,13-20H2,1-4H3

Standard InChI Key:  SUVBQSZZGJHMQI-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: 752.56

Molecular Weight (Monoisotopic): 750.1641

AlogP: 6.09

#Rotatable Bonds: 16

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: 9.03

CX LogP: 7.42

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.77

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