SID24416638

ID: ALA1475918

Chembl Id: CHEMBL1475918

PubChem CID: 6407147

Max Phase: Preclinical

Molecular Formula: C22H20N4O2S

Molecular Weight: 404.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C22H20N4O2S/c1-14-7-11-17(12-8-14)24-22-19-6-4-3-5-18(19)21(25-26-22)16-10-9-15(2)20(13-16)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)

Standard InChI Key:  OJLHECNMROSJNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1475918

   2-Methyl-5-{4-[(4-methylphenyl)amino]phthalazin-1-YL}benzene-1-sulfonamide

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: 404.50

Molecular Weight (Monoisotopic): 404.1307

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 97.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 3.30

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

2. Lee SY, Namasivayam V, Boshta NM, Perotti A, Mirza S, Bua S, Supuran CT, Müller CE..  (2021)  Discovery of potent nucleotide pyrophosphatase/phosphodiesterase3 (NPP3) inhibitors with ancillary carbonic anhydrase inhibition for cancer (immuno)therapy.,  12  (7.0): [PMID:34355184] [10.1039/D1MD00117E]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays