ID: ALA2289027

Max Phase: Preclinical

Molecular Formula: C11H10BrN3OS

Molecular Weight: 312.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1s/c(=N\c2ccc(Br)cc2)n2n1CCC2

Standard InChI:  InChI=1S/C11H10BrN3OS/c12-8-2-4-9(5-3-8)13-10-14-6-1-7-15(14)11(16)17-10/h2-5H,1,6-7H2/b13-10-

Standard InChI Key:  XAEKAAGPEJEPDK-RAXLEYEMSA-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: 312.19

Molecular Weight (Monoisotopic): 310.9728

AlogP: 2.11

#Rotatable Bonds: 1

Polar Surface Area: 39.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.69

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.23

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