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

ID: ALA561222

Chembl Id: CHEMBL561222

PubChem CID: 44189940

Max Phase: Preclinical

Molecular Formula: C20H26N2OS2

Molecular Weight: 374.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1N

Standard InChI:  InChI=1S/C20H26N2OS2/c1-14(12-24-19-9-5-6-15(2)20(19)21)10-22-16-11-23-17-7-3-4-8-18(17)25-13-16/h3-9,14,16,22H,10-13,21H2,1-2H3/t14-,16+/m0/s1

Standard InChI Key:  PFCIYLXAJNOREM-GOEBONIOSA-N

Alternative Forms

1. Parent:

   

   ALA561222

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

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: 374.58

Molecular Weight (Monoisotopic): 374.1487

AlogP: 4.45

#Rotatable Bonds: 6

Polar Surface Area: 47.28

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 4.26

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -0.51

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