SID24841360

ID: ALA2007180

Chembl Id: CHEMBL2007180

PubChem CID: 135510264

Max Phase: Preclinical

Molecular Formula: C17H14FN3O3S

Molecular Weight: 359.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O

Standard InChI:  InChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)11-4-2-3-5-12(11)18)20-8-10-6-7-14(22)16(24)15(10)23/h2-9,22-24H,1H3/b19-17-,20-8+

Standard InChI Key:  DVLVRLUCOKAWQB-HPZLHHMCSA-N

Alternative Forms

1. Parent:

   

   ALA2007180

   ---

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: 359.38

Molecular Weight (Monoisotopic): 359.0740

AlogP: 2.89

#Rotatable Bonds: 3

Polar Surface Area: 90.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.54

CX Basic pKa: 4.03

CX LogP: 3.27

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays