ID: ALA4440807

Max Phase: Preclinical

Molecular Formula: C32H45Br2N9O2

Molecular Weight: 747.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCOc1ccc(CCn2cc(CNCc3cn(CCc4ccc(OCCCN(C)C)c(Br)c4)nn3)nn2)cc1Br

Standard InChI:  InChI=1S/C32H45Br2N9O2/c1-40(2)13-5-17-44-31-9-7-25(19-29(31)33)11-15-42-23-27(36-38-42)21-35-22-28-24-43(39-37-28)16-12-26-8-10-32(30(34)20-26)45-18-6-14-41(3)4/h7-10,19-20,23-24,35H,5-6,11-18,21-22H2,1-4H3

Standard InChI Key:  JNMMOESCCBSBKI-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: 747.58

Molecular Weight (Monoisotopic): 745.2063

AlogP: 4.83

#Rotatable Bonds: 20

Polar Surface Area: 98.39

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 4.92

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.89

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