ID: ALA5190145

Max Phase: Preclinical

Molecular Formula: C17H13N7O3

Molecular Weight: 363.34

Representations

Canonical SMILES:  O=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1)Nc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C17H13N7O3/c25-16(20-17-18-13-3-1-2-4-14(13)19-17)10-23-9-15(21-22-23)11-5-7-12(8-6-11)24(26)27/h1-9H,10H2,(H2,18,19,20,25)

Standard InChI Key:  QTEHFZSFMQOPEH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.34

Molecular Weight (Monoisotopic): 363.1080

AlogP: 2.37

#Rotatable Bonds: 5

Polar Surface Area: 131.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.63

CX Basic pKa: 2.54

CX LogP: 2.88

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -2.10

References

1. Abd El-Aleam RH, Sayed AM, Taha MN, George RF, Georgey HH, Abdel-Rahman HM..  (2022)  Design and synthesis of novel benzimidazole derivatives as potential Pseudomonas aeruginosa anti-biofilm agents inhibiting LasR: Evidence from comprehensive molecular dynamics simulation and in vitro investigation.,  241  [PMID:35961070] [10.1016/j.ejmech.2022.114629]

2. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature