4-(4-(3-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylphenyl)phthalazin-1-ylamino)benzenesulfonamide

ID: ALA5191332

Chembl Id: CHEMBL5191332

PubChem CID: 168289820

Max Phase: Preclinical

Molecular Formula: C25H22N6O2S2

Molecular Weight: 502.63

Names and Identifiers

Canonical SMILES:  CCc1nnc(-c2cc(-c3nnc(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc34)ccc2C)s1

Standard InChI:  InChI=1S/C25H22N6O2S2/c1-3-22-28-31-25(34-22)21-14-16(9-8-15(21)2)23-19-6-4-5-7-20(19)24(30-29-23)27-17-10-12-18(13-11-17)35(26,32)33/h4-14H,3H2,1-2H3,(H,27,30)(H2,26,32,33)

Standard InChI Key:  MXSNZJNGATUEIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191332

   ---

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: 502.63

Molecular Weight (Monoisotopic): 502.1246

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 123.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.74

CX Basic pKa: 3.01

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.60

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]

Source

Source(1):

• Scientific Literature