N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-(4-sulfamoylphenylamino)phthalazin-1-yl)benzenesulfonamide

ID: ALA5207807

PubChem CID: 6412419

Max Phase: Preclinical

Molecular Formula: C25H27N5O5S2

Molecular Weight: 541.66

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H27N5O5S2/c1-16-8-9-17(14-22(16)37(34,35)30-25(2,3)15-31)23-20-6-4-5-7-21(20)24(29-28-23)27-18-10-12-19(13-11-18)36(26,32)33/h4-14,30-31H,15H2,1-3H3,(H,27,29)(H2,26,32,33)

Standard InChI Key:  ITQAVBNFIDRIBE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207807

   N-(1-hydroxy-2-methylpropan-2-yl)-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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.66

Molecular Weight (Monoisotopic): 541.1454

AlogP: 3.05

#Rotatable Bonds: 8

Polar Surface Area: 164.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 2.97

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.49

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