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

ID: ALA551698

Chembl Id: CHEMBL551698

PubChem CID: 21055296

Max Phase: Preclinical

Molecular Formula: C20H25NO3S2

Molecular Weight: 391.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O

Standard InChI:  InChI=1S/C20H25NO3S2/c1-14(12-25-19-9-5-7-17(23-2)20(19)22)10-21-15-11-24-16-6-3-4-8-18(16)26-13-15/h3-9,14-15,21-22H,10-13H2,1-2H3/t14-,15+/m0/s1

Standard InChI Key:  CFGOROLVNZALOQ-LSDHHAIUSA-N

Alternative Forms

1. Parent:

   

   ALA551698

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

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: 391.56

Molecular Weight (Monoisotopic): 391.1276

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.88

CX Basic pKa: 9.18

CX LogP: 3.59

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.25

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