4-((4-(p-Tolyl)phthalazin-1-yl)amino)benzenesulfonamide

ID: ALA5190049

PubChem CID: 168283622

Max Phase: Preclinical

Molecular Formula: C21H18N4O2S

Molecular Weight: 390.47

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C21H18N4O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(25-24-20)23-16-10-12-17(13-11-16)28(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)

Standard InChI Key:  NCXWOVZQHWJJJB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.6589   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -3.2847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -3.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -4.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5190049

   ---

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: 390.47

Molecular Weight (Monoisotopic): 390.1150

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 97.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.74

CX Basic pKa: 3.05

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.47

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