3,4-Dihydro-N-[(2S)-3-[1,3-benzisoxazole-7-thio]-2-methylpropyl]-2H-(3R)-1,5-benzoxathiepin-3-amine

ID: ALA563959

Chembl Id: CHEMBL563959

PubChem CID: 44190440

Max Phase: Preclinical

Molecular Formula: C20H22N2O2S2

Molecular Weight: 386.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2ncoc12

Standard InChI:  InChI=1S/C20H22N2O2S2/c1-14(11-25-19-8-4-5-16-20(19)24-13-22-16)9-21-15-10-23-17-6-2-3-7-18(17)26-12-15/h2-8,13-15,21H,9-12H2,1H3/t14-,15+/m0/s1

Standard InChI Key:  FYZBYSDIUUVVLP-LSDHHAIUSA-N

Alternative Forms

1. Parent:

   

   ALA563959

   (3R)-N-[(2S)-3-(1,3-benzoxazol-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

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: 386.54

Molecular Weight (Monoisotopic): 386.1123

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 47.29

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.33

CX LogP: 3.92

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.42

References

1. Le Grand B, Pignier C, Létienne R, Colpaert F, Cuisiat F, Rolland F, Mas A, Borras M, Vacher B..  (2009)  Na+ currents in cardioprotection: better to be late.,  52  (14): [PMID:19514733] [10.1021/jm900296e]

Source

Source(1):

• Scientific Literature