2-((1,3-Dioxolan-2-yl)methyl)-6,7,10,11-tetramethoxy-1,2,3,4-tetrahydrodibenzo[f,h]isoquinoline

ID: ALA2180693

Chembl Id: CHEMBL2180693

PubChem CID: 71459231

Max Phase: Preclinical

Molecular Formula: C25H29NO6

Molecular Weight: 439.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN(CC1OCCO1)CC3

Standard InChI:  InChI=1S/C25H29NO6/c1-27-21-9-16-15-5-6-26(14-25-31-7-8-32-25)13-20(15)19-12-24(30-4)23(29-3)11-18(19)17(16)10-22(21)28-2/h9-12,25H,5-8,13-14H2,1-4H3

Standard InChI Key:  NPPIACXHRGLHGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180693

   2-(1,3-dioxolan-2-ylmethyl)-6,7,10,11-tetramethoxy-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: 439.51

Molecular Weight (Monoisotopic): 439.1995

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 58.62

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.10

CX LogP: 3.36

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 0.03

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