2-Methyl-5-{4-[(4-sulfamoylphenyl)amino]phthalazin-1-yl}benzamide

ID: ALA5188097

Chembl Id: CHEMBL5188097

PubChem CID: 168278304

Max Phase: Preclinical

Molecular Formula: C22H19N5O3S

Molecular Weight: 433.49

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1C(N)=O

Standard InChI:  InChI=1S/C22H19N5O3S/c1-13-6-7-14(12-19(13)21(23)28)20-17-4-2-3-5-18(17)22(27-26-20)25-15-8-10-16(11-9-15)31(24,29)30/h2-12H,1H3,(H2,23,28)(H,25,27)(H2,24,29,30)

Standard InChI Key:  SXIIRFNUAXVKKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188097

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 433.49

Molecular Weight (Monoisotopic): 433.1209

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 141.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.74

CX Basic pKa: 3.00

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.54

References

1. 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