SID17511183

ID: ALA1392911

Chembl Id: CHEMBL1392911

PubChem CID: 753169

Max Phase: Preclinical

Molecular Formula: C14H12N4OS2

Molecular Weight: 316.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(S)=Nc2ccc3nsnc3c2)cc1

Standard InChI:  InChI=1S/C14H12N4OS2/c1-19-11-5-2-9(3-6-11)15-14(20)16-10-4-7-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,20)

Standard InChI Key:  FXZNHTKAOTUVHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1392911

   N-2,1,3-benzothiadiazol-5-yl-N'-(4-methoxyphenyl)thiourea

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: 316.41

Molecular Weight (Monoisotopic): 316.0453

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 59.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.57

CX Basic pKa: 5.51

CX LogP: 4.70

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.44

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays