7-oxo-8-(phenylhydrazono)naphthalene-2-sulfonamide

ID: ALA4544012

Chembl Id: CHEMBL4544012

PubChem CID: 155552344

Max Phase: Preclinical

Molecular Formula: C16H13N3O3S

Molecular Weight: 327.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc2c(c1)/C(=N\Nc1ccccc1)C(=O)C=C2

Standard InChI:  InChI=1S/C16H13N3O3S/c17-23(21,22)13-8-6-11-7-9-15(20)16(14(11)10-13)19-18-12-4-2-1-3-5-12/h1-10,18H,(H2,17,21,22)/b19-16+

Standard InChI Key:  DYIVAMUZFKHCGU-KNTRCKAVSA-N

Alternative Forms

1. Parent:

   

   ALA4544012

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 327.37

Molecular Weight (Monoisotopic): 327.0678

AlogP: 1.75

#Rotatable Bonds: 3

Polar Surface Area: 101.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.08

CX Basic pKa: 1.69

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.93

References

1.  (2016)  Sos1 inhibitors for cancer treatment, 

Source

Source(1):

• Patent Bioactivity Data