ID: ALA1978364

Max Phase: Preclinical

Molecular Formula: C16H10BrN3O3S

Molecular Weight: 404.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O

Standard InChI:  InChI=1S/C16H10BrN3O3S/c1-22-11-5-4-10(17)7-9(11)8-13-15(21)20-16(24-13)18-14(19-20)12-3-2-6-23-12/h2-8H,1H3/b13-8-

Standard InChI Key:  ADCWLBBZUYYUKS-JYRVWZFOSA-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: 404.25

Molecular Weight (Monoisotopic): 402.9626

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 69.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays