SID17516207

ID: ALA3199447

Chembl Id: CHEMBL3199447

PubChem CID: 135517191

Max Phase: Preclinical

Molecular Formula: C19H17NO3S

Molecular Weight: 339.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(/N=C/c2c(O)ccc3ccccc23)cc1C

Standard InChI:  InChI=1S/C19H17NO3S/c1-3-23-19(22)18-12(2)10-17(24-18)20-11-15-14-7-5-4-6-13(14)8-9-16(15)21/h4-11,21H,3H2,1-2H3/b20-11+

Standard InChI Key:  MWHFHBMDNXSTEV-RGVLZGJSSA-N

Alternative Forms

1. Parent:

   

   ALA3199447

   ---

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: 339.42

Molecular Weight (Monoisotopic): 339.0929

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.46

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays