ID: ALA4515533

Max Phase: Preclinical

Molecular Formula: C20H23N3O2S2

Molecular Weight: 401.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1n[nH]c(-c2cc(S(=O)(=O)NC3CCCc4ccccc43)c(C)s2)c1C

Standard InChI:  InChI=1S/C20H23N3O2S2/c1-12-13(2)21-22-20(12)18-11-19(14(3)26-18)27(24,25)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,11,17,23H,6,8,10H2,1-3H3,(H,21,22)

Standard InChI Key:  JVSKXVULCIYOPZ-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: 401.56

Molecular Weight (Monoisotopic): 401.1232

AlogP: 4.42

#Rotatable Bonds: 4

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa: 3.08

CX LogP: 4.46

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.35

References

1.  (2017)  Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, 

2. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data