ID: ALA4847519

Max Phase: Preclinical

Molecular Formula: C19H15N3O3S

Molecular Weight: 365.41

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2cccnc2-c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C19H15N3O3S/c1-25-16-8-10-17(11-9-16)26(23,24)22-18-3-2-12-21-19(18)15-6-4-14(13-20)5-7-15/h2-12,22H,1H3

Standard InChI Key:  YQYLVMLALGIJCG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 365.41

Molecular Weight (Monoisotopic): 365.0834

AlogP: 3.43

#Rotatable Bonds: 5

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.22

CX Basic pKa: 2.73

CX LogP: 2.97

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.55

References

1. Zhu H, Ying S, Zhou B, Liang X, He Q, Song P, Hu X, Shi K, Xiong M, Jin H, Pan Y..  (2021)  Discovery of novel 2-aryl-3-sulfonamido-pyridines (HoAns) as microtubule polymerization inhibitors with potent antitumor activities.,  211  [PMID:33360794] [10.1016/j.ejmech.2020.113117]

Source

Source(1):

• Scientific Literature