N-(furan-2-ylmethyl)-2-methyl-5-(4-(4-sulfamoylphenylamino)phthalazin-1-yl)benzenesulfonamide

ID: ALA5204534

PubChem CID: 168294802

Max Phase: Preclinical

Molecular Formula: C26H23N5O5S2

Molecular Weight: 549.63

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccco1

Standard InChI:  InChI=1S/C26H23N5O5S2/c1-17-8-9-18(15-24(17)38(34,35)28-16-20-5-4-14-36-20)25-22-6-2-3-7-23(22)26(31-30-25)29-19-10-12-21(13-11-19)37(27,32)33/h2-15,28H,16H2,1H3,(H,29,31)(H2,27,32,33)

Standard InChI Key:  OLCQFBPAIBTCRJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204534

   ---

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: 549.63

Molecular Weight (Monoisotopic): 549.1141

AlogP: 4.07

#Rotatable Bonds: 8

Polar Surface Area: 157.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 2.97

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.80

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