4-(4-(4-hydroxyphenyl)phthalazin-1-ylamino)benzenesulfonamide

ID: ALA5186468

PubChem CID: 1076562

Max Phase: Preclinical

Molecular Formula: C20H16N4O3S

Molecular Weight: 392.44

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C20H16N4O3S/c21-28(26,27)16-11-7-14(8-12-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-5-9-15(25)10-6-13/h1-12,25H,(H,22,24)(H2,21,26,27)

Standard InChI Key:  HSOSEKWKIWPKBK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 23 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5186468

   Cambridge id 7292167

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: 392.44

Molecular Weight (Monoisotopic): 392.0943

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 118.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.47

CX Basic pKa: 3.08

CX LogP: 3.14

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.15

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