ID: ALA2037262

Max Phase: Preclinical

Molecular Formula: C21H24N6S

Molecular Weight: 392.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1

Standard InChI:  InChI=1S/C21H24N6S/c1-14(25-26-21(22)28)15-10-11-19-18(13-15)24-20(17-9-5-6-12-23-17)27(19)16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H3,22,26,28)/b25-14+

Standard InChI Key:  XLEQKBYZYGKSAK-AFUMVMLFSA-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: 392.53

Molecular Weight (Monoisotopic): 392.1783

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 81.12

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: 1.55

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.76

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