2-Methyl-5-(4-((4-sulfamoylphenyl)amino)phthalazin-1-yl)benzenesulfonamide

ID: ALA2336905

Chembl Id: CHEMBL2336905

Cas Number: 333413-02-8

PubChem CID: 2893744

Max Phase: Preclinical

Molecular Formula: C21H19N5O4S2

Molecular Weight: 469.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O

Standard InChI:  InChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)

Standard InChI Key:  VXNXKGJSGMZXLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2336905

   2-Methyl-5-(4-((4-sulfamoylphenyl)amino)phthalazin-1-yl)benzenesulfonamide

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: 469.55

Molecular Weight (Monoisotopic): 469.0878

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 158.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 2.97

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.57

References

1. Gao R, Liao S, Zhang C, Zhu W, Wang L, Huang J, Zhao Z, Li H, Qian X, Xu Y..  (2013)  Optimization of heterocyclic substituted benzenesulfonamides as novel carbonic anhydrase IX inhibitors and their structure activity relationship.,  62  [PMID:23429054] [10.1016/j.ejmech.2013.01.030]

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(1):

• Scientific Literature