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

ID: ALA561419

Chembl Id: CHEMBL561419

PubChem CID: 21055292

Max Phase: Preclinical

Molecular Formula: C21H25NO2S2

Molecular Weight: 387.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2c1OCC2

Standard InChI:  InChI=1S/C21H25NO2S2/c1-15(13-25-20-8-4-5-16-9-10-23-21(16)20)11-22-17-12-24-18-6-2-3-7-19(18)26-14-17/h2-8,15,17,22H,9-14H2,1H3/t15-,17+/m0/s1

Standard InChI Key:  YTIJTAJHGATKIA-DOTOQJQBSA-N

Alternative Forms

1. Parent:

   

   ALA561419

   (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-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: 387.57

Molecular Weight (Monoisotopic): 387.1327

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.33

CX LogP: 4.46

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.35

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