5-(4-(4-chlorophenylamino)phthalazin-1-yl)-2-methylbenzenesulfonamide

ID: ALA5205345

Chembl Id: CHEMBL5205345

PubChem CID: 1607446

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O2S

Molecular Weight: 424.91

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H17ClN4O2S/c1-13-6-7-14(12-19(13)29(23,27)28)20-17-4-2-3-5-18(17)21(26-25-20)24-16-10-8-15(22)9-11-16/h2-12H,1H3,(H,24,26)(H2,23,27,28)

Standard InChI Key:  XYLPTBOZIPMDEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205345

   5-{4-[(4-Chlorophenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide

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: 424.91

Molecular Weight (Monoisotopic): 424.0761

AlogP: 4.65

#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: 3.17

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.72

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