ID: ALA3622346

Max Phase: Preclinical

Molecular Formula: C21H24N2O4S

Molecular Weight: 400.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](O)CC1)=NS2(=O)=O

Standard InChI:  InChI=1S/C21H24N2O4S/c1-27-17-8-5-9-18-19(17)20(23-28(18,25)26)22-14-21(12-10-16(24)11-13-21)15-6-3-2-4-7-15/h2-9,16,24H,10-14H2,1H3,(H,22,23)/t16-,21-

Standard InChI Key:  BIALXFMHWCNRAQ-OQIWPSSASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 400.50

Molecular Weight (Monoisotopic): 400.1457

AlogP: 2.61

#Rotatable Bonds: 4

Polar Surface Area: 87.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.82

Np Likeness Score: -0.35

References

1. Lloyd J, Finlay HJ, Kover A, Johnson J, Pi Z, Jiang J, Neels J, Cavallaro C, Wexler R, Conder ML, Shi H, Li D, Sun H, Chimalakonda A, Huang C, Salvati M, Levesque P..  (2015)  Pseudosaccharin amines as potent and selective KV1.5 blockers.,  25  (21): [PMID:25801931] [10.1016/j.bmcl.2015.02.066]

Source

Source(1):

• Scientific Literature