ID: ALA4470451

Max Phase: Preclinical

Molecular Formula: C23H20N4OS

Molecular Weight: 400.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(NC(=O)CSc3nc4ccccc4[nH]3)ccc21

Standard InChI:  InChI=1S/C23H20N4OS/c1-2-27-20-10-6-3-7-16(20)17-13-15(11-12-21(17)27)24-22(28)14-29-23-25-18-8-4-5-9-19(18)26-23/h3-13H,2,14H2,1H3,(H,24,28)(H,25,26)

Standard InChI Key:  UMLRUQZDVOCKFS-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: 400.51

Molecular Weight (Monoisotopic): 400.1358

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 62.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.40

CX Basic pKa: 4.19

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -2.03

References

1. Dhameja M, Gupta P..  (2019)  Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview.,  176  [PMID:31112894] [10.1016/j.ejmech.2019.04.025]

2. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G..  (2021)  Recent advances in the design and discovery of synthetic tyrosinase inhibitors.,  224  [PMID:34365131] [10.1016/j.ejmech.2021.113744]

Source

Source(1):

• Scientific Literature