ID: ALA4440815

Max Phase: Preclinical

Molecular Formula: C33H46Br2N8O2

Molecular Weight: 746.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCOc1ccc(CCn2cc(CCCc3cn(CCc4ccc(OCCCN(C)C)c(Br)c4)nn3)nn2)cc1Br

Standard InChI:  InChI=1S/C33H46Br2N8O2/c1-40(2)16-6-20-44-32-12-10-26(22-30(32)34)14-18-42-24-28(36-38-42)8-5-9-29-25-43(39-37-29)19-15-27-11-13-33(31(35)23-27)45-21-7-17-41(3)4/h10-13,22-25H,5-9,14-21H2,1-4H3

Standard InChI Key:  HVNKMJGZWOYQLR-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: 746.59

Molecular Weight (Monoisotopic): 744.2110

AlogP: 5.72

#Rotatable Bonds: 20

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: 6.20

CX LogD: 2.50

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.72

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