ID: ALA2288785

Max Phase: Preclinical

Molecular Formula: C12H12BrN3OS

Molecular Weight: 326.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2

Standard InChI:  InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2

Standard InChI Key:  JJFWXELSEBZXEF-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 326.22

Molecular Weight (Monoisotopic): 324.9884

AlogP: 2.73

#Rotatable Bonds: 1

Polar Surface Area: 31.86

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.01

References

1. 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