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

ID: ALA561700

Chembl Id: CHEMBL561700

PubChem CID: 21055294

Max Phase: Preclinical

Molecular Formula: C21H27NO2S2

Molecular Weight: 389.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O

Standard InChI:  InChI=1S/C21H27NO2S2/c1-3-16-7-6-10-20(21(16)23)25-13-15(2)11-22-17-12-24-18-8-4-5-9-19(18)26-14-17/h4-10,15,17,22-23H,3,11-14H2,1-2H3/t15-,17+/m0/s1

Standard InChI Key:  YZGPAFTVQUMTDW-DOTOQJQBSA-N

Alternative Forms

1. Parent:

   

   ALA561700

   2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol

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: 389.59

Molecular Weight (Monoisotopic): 389.1483

AlogP: 4.83

#Rotatable Bonds: 7

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.73

CX Basic pKa: 9.11

CX LogP: 4.63

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.27

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