2-Ethyl-7,10,11-trimethoxy-1,2,3,4-tetrahydrodibenzo[f,h]-isoquinoline

ID: ALA2180703

Chembl Id: CHEMBL2180703

PubChem CID: 53302428

Max Phase: Preclinical

Molecular Formula: C22H25NO3

Molecular Weight: 351.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCc2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)C1

Standard InChI:  InChI=1S/C22H25NO3/c1-5-23-9-8-16-15-7-6-14(24-2)10-17(15)18-11-21(25-3)22(26-4)12-19(18)20(16)13-23/h6-7,10-12H,5,8-9,13H2,1-4H3

Standard InChI Key:  DOLWXYFVSPCOTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180703

   2-ethyl-7,10,11-trimethoxy-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: 351.45

Molecular Weight (Monoisotopic): 351.1834

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 30.93

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 3.82

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -0.05

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