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

ID: ALA551637

Chembl Id: CHEMBL551637

PubChem CID: 44189852

Max Phase: Preclinical

Molecular Formula: C21H27NO2S2

Molecular Weight: 389.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1CO

Standard InChI:  InChI=1S/C21H27NO2S2/c1-15(13-25-20-9-5-6-16(2)18(20)11-23)10-22-17-12-24-19-7-3-4-8-21(19)26-14-17/h3-9,15,17,22-23H,10-14H2,1-2H3/t15-,17+/m0/s1

Standard InChI Key:  WHWWEGVJYSAYKJ-DOTOQJQBSA-N

Alternative Forms

1. Parent:

   

   ALA551637

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

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: 4.36

#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: ┄

CX Basic pKa: 9.34

CX LogP: 4.32

CX LogD: 2.40

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