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

ID: ALA564175

Chembl Id: CHEMBL564175

PubChem CID: 44189938

Max Phase: Preclinical

Molecular Formula: C19H22FNO2S2

Molecular Weight: 379.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc(F)c1O

Standard InChI:  InChI=1S/C19H22FNO2S2/c1-13(11-24-18-8-4-5-15(20)19(18)22)9-21-14-10-23-16-6-2-3-7-17(16)25-12-14/h2-8,13-14,21-22H,9-12H2,1H3/t13-,14+/m0/s1

Standard InChI Key:  YMBJDJPWPUCCGT-UONOGXRCSA-N

Alternative Forms

1. Parent:

   

   ALA564175

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

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: 379.52

Molecular Weight (Monoisotopic): 379.1076

AlogP: 4.40

#Rotatable Bonds: 6

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: 8.18

CX Basic pKa: 9.37

CX LogP: 3.42

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.57

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