N,N,2-trimethyl-5-(4-(4-sulfamoylphenylamino)phthalazin-1-yl)benzenesulfonamide

ID: ALA5201212

PubChem CID: 6407166

Max Phase: Preclinical

Molecular Formula: C23H23N5O4S2

Molecular Weight: 497.60

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H23N5O4S2/c1-15-8-9-16(14-21(15)34(31,32)28(2)3)22-19-6-4-5-7-20(19)23(27-26-22)25-17-10-12-18(13-11-17)33(24,29)30/h4-14H,1-3H3,(H,25,27)(H2,24,29,30)

Standard InChI Key:  VNYXTTSUEQRAKZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201212

   N,N,2-Trimethyl-5-{4-[(4-sulfamoylphenyl)amino]phthalazin-1-YL}benzene-1-sulfonamide

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: 497.60

Molecular Weight (Monoisotopic): 497.1191

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 135.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.74

CX Basic pKa: 2.97

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

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