2-Benzyl-8,11-dimethoxy-4,7,12,12a-tetrahydro-5H-thieno[3',2':3,4]pyrido[1,2-b]-isoquinoline

ID: ALA4161395

Chembl Id: CHEMBL4161395

PubChem CID: 145958670

Max Phase: Preclinical

Molecular Formula: C22H21NS

Molecular Weight: 331.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cc2cc3c(s2)CCN2Cc4ccccc4CC32)cc1

Standard InChI:  InChI=1S/C22H21NS/c1-2-6-16(7-3-1)12-19-14-20-21-13-17-8-4-5-9-18(17)15-23(21)11-10-22(20)24-19/h1-9,14,21H,10-13,15H2

Standard InChI Key:  SQJVKGLOFIISGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161395

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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: 331.48

Molecular Weight (Monoisotopic): 331.1395

AlogP: 4.99

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.49

CX LogP: 5.92

CX LogD: 5.87

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.34

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