ID: ALA2037264

Max Phase: Preclinical

Molecular Formula: C16H21N5S

Molecular Weight: 315.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(N)=S)c1ccc2[nH]c(C3CCCCC3)nc2c1

Standard InChI:  InChI=1S/C16H21N5S/c1-10(20-21-16(17)22)12-7-8-13-14(9-12)19-15(18-13)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,19)(H3,17,21,22)/b20-10+

Standard InChI Key:  ZWUCOIHOUHFOSO-KEBDBYFISA-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: 315.45

Molecular Weight (Monoisotopic): 315.1518

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 79.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.55

CX Basic pKa: 5.60

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -1.82

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