4-(4-(4-methyl-3-(4-methylpiperazin-1-ylsulfonyl)phenyl)phthalazin-1-ylamino)benzenesulfonamide

ID: ALA5196274

PubChem CID: 4267335

Max Phase: Preclinical

Molecular Formula: C26H28N6O4S2

Molecular Weight: 552.68

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1

Standard InChI:  InChI=1S/C26H28N6O4S2/c1-18-7-8-19(17-24(18)38(35,36)32-15-13-31(2)14-16-32)25-22-5-3-4-6-23(22)26(30-29-25)28-20-9-11-21(12-10-20)37(27,33)34/h3-12,17H,13-16H2,1-2H3,(H,28,30)(H2,27,33,34)

Standard InChI Key:  YLOUQDZQNSMSCP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196274

   4-((4-(4-Methyl-3-((4-methylpiperazin-1-yl)sulfonyl)phenyl)phthalazin-1-yl)amino)benzenesulfonamide

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: 552.68

Molecular Weight (Monoisotopic): 552.1613

AlogP: 2.93

#Rotatable Bonds: 6

Polar Surface Area: 138.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.74

CX Basic pKa: 6.00

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.78

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]

2. Ahmad, Haseen and 7 more authors.  2020-12-15  Synthesis of biphenyl oxazole derivatives via Suzuki coupling and biological evaluations as nucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors.  [PMID:32883636]

Source

Source(1):

• Scientific Literature