ID: ALA2289023

Max Phase: Preclinical

Molecular Formula: C13H14BrN3OS

Molecular Weight: 340.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H14BrN3OS/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:  GPYDTEGAFAVOEJ-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: 340.25

Molecular Weight (Monoisotopic): 339.0041

AlogP: 3.12

#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: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.98

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