ID: ALA5182554

Max Phase: Preclinical

Molecular Formula: C24H19N5O2S2

Molecular Weight: 473.58

Representations

Canonical SMILES:  Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1-c1nccs1

Standard InChI:  InChI=1S/C24H19N5O2S2/c1-15-6-7-16(14-21(15)24-26-12-13-32-24)22-19-4-2-3-5-20(19)23(29-28-22)27-17-8-10-18(11-9-17)33(25,30)31/h2-14H,1H3,(H,27,29)(H2,25,30,31)

Standard InChI Key:  QOLXCXJVCNMSMN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 473.58

Molecular Weight (Monoisotopic): 473.0980

AlogP: 5.12

#Rotatable Bonds: 5

Polar Surface Area: 110.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.74

CX Basic pKa: 3.15

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

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