ID: ALA84236

Max Phase: Preclinical

Molecular Formula: C20H16N4O4S

Molecular Weight: 408.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)n2c(CCc3ccccn3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C20H16N4O4S/c25-24(26)16-9-11-17(12-10-16)29(27,28)23-19-7-2-1-6-18(19)22-20(23)13-8-15-5-3-4-14-21-15/h1-7,9-12,14H,8,13H2

Standard InChI Key:  BAZFHTFKXGGOEW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.44

Molecular Weight (Monoisotopic): 408.0892

AlogP: 3.36

#Rotatable Bonds: 6

Polar Surface Area: 107.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.47

CX LogP: 3.19

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.84

References

1. Garuti L, Roberti M, Cermelli C..  (1999)  Synthesis and antiviral activity of some N-benzenesulphonylbenzimidazoles.,  9  (17): [PMID:10498201] [10.1016/s0960-894x(99)00429-1]

2. Garuti L, Roberti M, De Clercq E..  (2002)  Synthesis and antiviral/antiproliferative activity of some N-sulphonylbenzimidazoles.,  12  (19): [PMID:12217359] [10.1016/s0960-894x(02)00535-8]

Source

Source(1):

• Scientific Literature