ID: ALA4474736

Max Phase: Preclinical

Molecular Formula: C21H20ClFN4O2

Molecular Weight: 414.87

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1nc(COc2cccc(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C21H20ClFN4O2/c1-26-20-9-10-27(21(28)24-16-7-5-14(22)6-8-16)12-18(20)19(25-26)13-29-17-4-2-3-15(23)11-17/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)

Standard InChI Key:  YOWSXWDXCBUJCF-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: 414.87

Molecular Weight (Monoisotopic): 414.1259

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 1.12

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -2.22

References

1. Zhu JS, Lu JY, Tan JA, Rivera AA, Phuan PW, Shatskikh ME, Son JH, Haggie PM, Verkman AS, Kurth MJ..  (2019)  Synthesis and evaluation of tetrahydropyrazolopyridine inhibitors of anion exchange protein SLC26A4 (pendrin).,  29  (16): [PMID:31281021] [10.1016/j.bmcl.2019.07.003]

2.  (2017)  Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data