ID: ALA2268937

Max Phase: Preclinical

Molecular Formula: C12H13N3S2

Molecular Weight: 263.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=c1s/c(=N\c2ccccc2)n2n1CCCC2

Standard InChI:  InChI=1S/C12H13N3S2/c16-12-15-9-5-4-8-14(15)11(17-12)13-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2/b13-11-

Standard InChI Key:  KDFTYXGFQYBZTR-QBFSEMIESA-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: 263.39

Molecular Weight (Monoisotopic): 263.0551

AlogP: 3.11

#Rotatable Bonds: 1

Polar Surface Area: 22.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.71

CX LogP: 3.71

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: -1.22

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature