ID: ALA313203

Max Phase: Preclinical

Molecular Formula: C7H9N5OS

Molecular Weight: 211.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(S)=N/Nc1nc(C=O)ccc1N

Standard InChI:  InChI=1S/C7H9N5OS/c8-5-2-1-4(3-13)10-6(5)11-12-7(9)14/h1-3H,8H2,(H,10,11)(H3,9,12,14)

Standard InChI Key:  BBOGMFAWIKGMBX-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: 211.25

Molecular Weight (Monoisotopic): 211.0528

AlogP: 0.05

#Rotatable Bonds: 3

Polar Surface Area: 106.39

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.33

CX Basic pKa: 7.22

CX LogP: 1.25

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.19

Np Likeness Score: -0.79

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