ID: ALA2037261

Max Phase: Preclinical

Molecular Formula: C20H23N5OS

Molecular Weight: 381.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1

Standard InChI:  InChI=1S/C20H23N5OS/c1-13(23-24-20(21)27)14-7-8-18-17(11-14)22-19(15-9-10-26-12-15)25(18)16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H3,21,24,27)/b23-13+

Standard InChI Key:  NCUGJHCGMOABJS-YDZHTSKRSA-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: 381.51

Molecular Weight (Monoisotopic): 381.1623

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 81.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.67

CX Basic pKa: 3.98

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.33

References

1. Vitale G, Corona P, Loriga M, Carta A, Paglietti G, Giliberti G, Sanna G, Farci P, Marongiu ME, La Colla P..  (2012)  5-acetyl-2-arylbenzimidazoles as antiviral agents. Part 4.,  53  [PMID:22513121] [10.1016/j.ejmech.2012.03.038]

Source

Source(1):

• Scientific Literature