ID: ALA2287125

Max Phase: Preclinical

Molecular Formula: C13H14BrN3S2

Molecular Weight: 356.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCCC2

Standard InChI:  InChI=1S/C13H14BrN3S2/c14-10-4-6-11(7-5-10)17-12(18)15-8-2-1-3-9-16(15)13(17)19/h4-7H,1-3,8-9H2

Standard InChI Key:  CUZOSVZQNXULTO-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: 356.31

Molecular Weight (Monoisotopic): 354.9813

AlogP: 4.49

#Rotatable Bonds: 1

Polar Surface Area: 14.79

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.02

References

1. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K.  (1997)  Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines,  22  (4): [10.1584/jpestics.22.303]

2. SHOUDA K, IIDA T, UCHIDA A, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1996)  Peroxidizing Phytotoxicities of 1, 2-Alkylene-1, 2, 4-triazolidines and 3, 4-Alkylene-1, 3, 4-thiadiazolidines,  21  (2): [10.1584/jpestics.21.187]

Source

Source(1):

• Scientific Literature