ID: ALA4869705

Max Phase: Preclinical

Molecular Formula: C19H15F3N2O3S

Molecular Weight: 408.40

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C19H15F3N2O3S/c1-27-15-8-10-16(11-9-15)28(25,26)24-17-3-2-12-23-18(17)13-4-6-14(7-5-13)19(20,21)22/h2-12,24H,1H3

Standard InChI Key:  DAEMMVKKDPTCNZ-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: 408.40

Molecular Weight (Monoisotopic): 408.0755

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.22

CX Basic pKa: 2.78

CX LogP: 4.00

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.42

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