SID17507023

ID: ALA1985826

Chembl Id: CHEMBL1985826

PubChem CID: 135498024

Max Phase: Preclinical

Molecular Formula: C19H16N2O2S

Molecular Weight: 336.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)cc3)sc1CC2

Standard InChI:  InChI=1S/C19H16N2O2S/c1-23-15-8-4-13-5-9-17-18(16(13)10-15)21-19(24-17)20-11-12-2-6-14(22)7-3-12/h2-4,6-8,10-11,22H,5,9H2,1H3/b20-11+

Standard InChI Key:  SCKSKTDKFSDCAZ-RGVLZGJSSA-N

Alternative Forms

1. Parent:

   

   ALA1985826

   ---

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: 336.42

Molecular Weight (Monoisotopic): 336.0932

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.64

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays