SID89852629

ID: ALA1730974

Chembl Id: CHEMBL1730974

Cas Number: 5345-77-7

PubChem CID: 219926

Max Phase: Preclinical

Molecular Formula: C16H13NO4S

Molecular Weight: 315.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12

Standard InChI:  InChI=1S/C16H13NO4S/c18-15-8-9-16(22(19,20)21)13-7-6-12(10-14(13)15)17-11-4-2-1-3-5-11/h1-10,17-18H,(H,19,20,21)

Standard InChI Key:  AXBQRFCKHZGXSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1730974

   4-Hydroxy-6-(phenylamino)naphthalene-1-sulfonic acid

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: 315.35

Molecular Weight (Monoisotopic): 315.0565

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.84

CX Basic pKa: 0.37

CX LogP: 1.71

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays