6,7,10,11-Tetramethoxy-2-propyl-1,2,3,4-tetrahydrodibenzo[f,h]-isoquinoline

ID: ALA2180686

Chembl Id: CHEMBL2180686

PubChem CID: 71462739

Max Phase: Preclinical

Molecular Formula: C24H29NO4

Molecular Weight: 395.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN1CCc2c(c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc23)C1

Standard InChI:  InChI=1S/C24H29NO4/c1-6-8-25-9-7-15-16-10-21(26-2)22(27-3)11-17(16)18-12-23(28-4)24(29-5)13-19(18)20(15)14-25/h10-13H,6-9,14H2,1-5H3

Standard InChI Key:  LUGHKASLZDFZHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180686

   6,7,10,11-tetramethoxy-2-propyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine

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: 395.50

Molecular Weight (Monoisotopic): 395.2097

AlogP: 4.80

#Rotatable Bonds: 6

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.71

CX LogP: 4.18

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.09

References

1. Lee YZ, Yang CW, Hsu HY, Qiu YQ, Yeh TK, Chang HY, Chao YS, Lee SJ..  (2012)  Synthesis and biological evaluation of tylophorine-derived dibenzoquinolines as orally active agents: exploration of the role of tylophorine e ring on biological activity.,  55  (23): [PMID:23167614] [10.1021/jm300705j]

Source

Source(1):

• Scientific Literature