ID: ALA4172958

Max Phase: Preclinical

Molecular Formula: C21H27NS

Molecular Weight: 325.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)Cc1cc2c(s1)CCN1Cc3ccccc3CC21

Standard InChI:  InChI=1S/C21H27NS/c1-3-15(4-2)11-18-13-19-20-12-16-7-5-6-8-17(16)14-22(20)10-9-21(19)23-18/h5-8,13,15,20H,3-4,9-12,14H2,1-2H3

Standard InChI Key:  MVEVWWXCIPTQAQ-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: 325.52

Molecular Weight (Monoisotopic): 325.1864

AlogP: 5.38

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.52

CX LogP: 6.40

CX LogD: 6.35

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.10

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