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

ID: ALA556673

Chembl Id: CHEMBL556673

PubChem CID: 44190051

Max Phase: Preclinical

Molecular Formula: C19H24N2O2S2

Molecular Weight: 376.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24N2O2S2/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,9-12,20H2,1H3/t13-,14+/m0/s1

Standard InChI Key:  XBHXJHMOFQZGDO-UONOGXRCSA-N

Alternative Forms

1. Parent:

   

   ALA556673

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

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: 376.55

Molecular Weight (Monoisotopic): 376.1279

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 67.51

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 9.26

CX LogP: 3.09

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

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