ID: ALA2268928

Max Phase: Preclinical

Molecular Formula: C13H14ClN3S2

Molecular Weight: 311.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Cl)ccc1/N=c1\sc(=S)n2n1CCCC2

Standard InChI:  InChI=1S/C13H14ClN3S2/c1-9-8-10(14)4-5-11(9)15-12-16-6-2-3-7-17(16)13(18)19-12/h4-5,8H,2-3,6-7H2,1H3/b15-12-

Standard InChI Key:  MNGWMNYHZWVRJJ-QINSGFPZSA-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: 311.86

Molecular Weight (Monoisotopic): 311.0318

AlogP: 4.07

#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: 5.56

CX LogP: 4.83

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.62

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