ID: ALA4161335

Max Phase: Preclinical

Molecular Formula: C17H19NO2S

Molecular Weight: 301.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c2c1CC1c3ccsc3CCN1C2

Standard InChI:  InChI=1S/C17H19NO2S/c1-19-15-3-4-16(20-2)13-10-18-7-5-17-11(6-8-21-17)14(18)9-12(13)15/h3-4,6,8,14H,5,7,9-10H2,1-2H3

Standard InChI Key:  ZQPMVIMUTYLCBR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 301.41

Molecular Weight (Monoisotopic): 301.1136

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.50

CX LogP: 3.38

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.29

References

1. Zhou S, Duan Y, Wang J, Zhang J, Sun H, Jiang H, Gu Z, Tong J, Li J, Li J, Liu H..  (2017)  Design, synthesis and biological evaluation of 4,7,12,12a-tetrahydro-5H-thieno[3',2':3,4]pyrido[1,2-b]isoquinolines as novel adenosine 5'-monophosphate-activated protein kinase (AMPK) indirect activators for the treatment of type 2 diabetes.,  140  [PMID:28987606] [10.1016/j.ejmech.2017.09.012]

Source

Source(1):

• Scientific Literature