SID26671159

ID: ALA1472343

Chembl Id: CHEMBL1472343

PubChem CID: 135538778

Max Phase: Preclinical

Molecular Formula: C16H13N5OS2

Molecular Weight: 355.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[n-]c(-[n+]2ccccc2)c(C=NNC(=S)Nc2ccccc2)s1

Standard InChI:  InChI=1S/C16H13N5OS2/c22-16-19-14(21-9-5-2-6-10-21)13(24-16)11-17-20-15(23)18-12-7-3-1-4-8-12/h1-11H,(H2-,17,18,19,20,22,23)

Standard InChI Key:  WMOKSXMMLSWEIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1472343

   ---

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

Calculated Properties

Molecular Weight: 355.45

Molecular Weight (Monoisotopic): 355.0562

AlogP: 1.66

#Rotatable Bonds: 4

Polar Surface Area: 71.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.26

CX Basic pKa: ┄

CX LogP: -0.93

CX LogD: -1.25

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays