cis-4-[(4-Methoxy-1,1-dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-ylamino)-methyl]-4-phenyl-cyclohexanol

ID: ALA3622346

Chembl Id: CHEMBL3622346

PubChem CID: 137028323

Max Phase: Preclinical

Molecular Formula: C21H24N2O4S

Molecular Weight: 400.50

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA3622346

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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

Calculated 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: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

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