ID: ALA4542202

Max Phase: Preclinical

Molecular Formula: C32H44Br2N8O3

Molecular Weight: 748.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCOc1ccc(CCn2cc(COCc3cn(CCc4ccc(OCCCN(C)C)c(Br)c4)nn3)nn2)cc1Br

Standard InChI:  InChI=1S/C32H44Br2N8O3/c1-39(2)13-5-17-44-31-9-7-25(19-29(31)33)11-15-41-21-27(35-37-41)23-43-24-28-22-42(38-36-28)16-12-26-8-10-32(30(34)20-26)45-18-6-14-40(3)4/h7-10,19-22H,5-6,11-18,23-24H2,1-4H3

Standard InChI Key:  VUQHWVBESNOBST-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: 748.56

Molecular Weight (Monoisotopic): 746.1903

AlogP: 5.26

#Rotatable Bonds: 20

Polar Surface Area: 95.59

Molecular Species: BASE

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 5.24

CX LogD: 1.53

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.79

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