4-(4-(4-methyl-3-(4H-1,2,4-triazol-3-yl)phenyl)phthalazin-1-ylamino)benzenesulfonamide

ID: ALA5175797

Chembl Id: CHEMBL5175797

PubChem CID: 168275395

Max Phase: Preclinical

Molecular Formula: C23H19N7O2S

Molecular Weight: 457.52

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1-c1nnc[nH]1

Standard InChI:  InChI=1S/C23H19N7O2S/c1-14-6-7-15(12-20(14)22-25-13-26-29-22)21-18-4-2-3-5-19(18)23(30-28-21)27-16-8-10-17(11-9-16)33(24,31)32/h2-13H,1H3,(H,27,30)(H2,24,31,32)(H,25,26,29)

Standard InChI Key:  FQWQWPWGDTUOAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175797

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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: 457.52

Molecular Weight (Monoisotopic): 457.1321

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 139.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.88

CX Basic pKa: 3.12

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.41

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