SID47203054

ID: ALA1485038

Chembl Id: CHEMBL1485038

Cas Number: 309734-61-0

PubChem CID: 2881633

Max Phase: Preclinical

Molecular Formula: C15H14N4O2S

Molecular Weight: 314.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12

Standard InChI:  InChI=1S/C15H14N4O2S/c1-10-13-4-2-3-5-14(13)15(19-18-10)17-11-6-8-12(9-7-11)22(16,20)21/h2-9H,1H3,(H,17,19)(H2,16,20,21)

Standard InChI Key:  LMMOWGVGZDURKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1485038

   4-[(4-Methylphthalazin-1-yl)amino]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.37

Molecular Weight (Monoisotopic): 314.0837

AlogP: 2.33

#Rotatable Bonds: 3

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: 4.04

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

2. 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]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays