4-[4-(3,4-dimethylphenyl)-1-oxo-phthalazin-2-yl]benzenesulfonamide

ID: ALA4549769

Chembl Id: CHEMBL4549769

PubChem CID: 155550857

Max Phase: Preclinical

Molecular Formula: C22H19N3O3S

Molecular Weight: 405.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1C

Standard InChI:  InChI=1S/C22H19N3O3S/c1-14-7-8-16(13-15(14)2)21-19-5-3-4-6-20(19)22(26)25(24-21)17-9-11-18(12-10-17)29(23,27)28/h3-13H,1-2H3,(H2,23,27,28)

Standard InChI Key:  ZMTRLYPTCSZYDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549769

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.48

Molecular Weight (Monoisotopic): 405.1147

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 95.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.06

CX Basic pKa: ┄

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.64

References

1. Sangshetti J, Pathan SK, Patil R, Akber Ansari S, Chhajed S, Arote R, Shinde DB..  (2019)  Synthesis and biological activity of structurally diverse phthalazine derivatives: A systematic review.,  27  (18): [PMID:31401008] [10.1016/j.bmc.2019.07.050]

Source

Source(1):

• Scientific Literature