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

ID: ALA563994

Chembl Id: CHEMBL563994

PubChem CID: 21055295

Max Phase: Preclinical

Molecular Formula: C22H29NO2S2

Molecular Weight: 403.61

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O

Standard InChI:  InChI=1S/C22H29NO2S2/c1-15(2)18-7-6-10-21(22(18)24)26-13-16(3)11-23-17-12-25-19-8-4-5-9-20(19)27-14-17/h4-10,15-17,23-24H,11-14H2,1-3H3/t16-,17+/m0/s1

Standard InChI Key:  OJQVUMLXIXJDQX-DLBZAZTESA-N

Associated Targets(Human)

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Atrium (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Heart (306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 403.61Molecular Weight (Monoisotopic): 403.1640AlogP: 5.39#Rotatable Bonds: 7
Polar Surface Area: 41.49Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.86CX Basic pKa: 9.18CX LogP: 4.97CX LogD: 3.61
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.61Np Likeness Score: -0.23

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