ID: ALA314693

Max Phase: Preclinical

Molecular Formula: C8H11N5S

Molecular Weight: 209.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccc(/C=N/N=C(/N)S)nc1

Standard InChI:  InChI=1S/C8H11N5S/c1-10-6-2-3-7(11-4-6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)/b12-5+

Standard InChI Key:  HATRZKILWMWULA-LFYBBSHMSA-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: 209.28

Molecular Weight (Monoisotopic): 209.0735

AlogP: 0.70

#Rotatable Bonds: 3

Polar Surface Area: 75.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.66

CX Basic pKa: 3.64

CX LogP: 0.70

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.30

Np Likeness Score: -1.41

References

1. Liu MC, Lin TS, Cory JG, Cory AH, Sartorelli AC..  (1996)  Synthesis and biological activity of 3- and 5-amino derivatives of pyridine-2-carboxaldehyde thiosemicarbazone.,  39  (13): [PMID:8691457] [10.1021/jm9600454]

Source

Source(1):

• Scientific Literature