ID: ALA2289025

Max Phase: Preclinical

Molecular Formula: C13H14BrN3S2

Molecular Weight: 356.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=c1s/c(=N\c2ccc(Br)cc2)n2n1CCCCC2

Standard InChI:  InChI=1S/C13H14BrN3S2/c14-10-4-6-11(7-5-10)15-12-16-8-2-1-3-9-17(16)13(18)19-12/h4-7H,1-3,8-9H2/b15-12-

Standard InChI Key:  MIWGCRVVVKQAHI-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: 356.31

Molecular Weight (Monoisotopic): 354.9813

AlogP: 4.26

#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: 5.26

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.27

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