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

ID: ALA2180689

Chembl Id: CHEMBL2180689

PubChem CID: 71450218

Max Phase: Preclinical

Molecular Formula: C24H29NO4

Molecular Weight: 395.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29NO4/c1-14(2)25-8-7-15-16-9-21(26-3)22(27-4)10-17(16)18-11-23(28-5)24(29-6)12-19(18)20(15)13-25/h9-12,14H,7-8,13H2,1-6H3

Standard InChI Key:  YIPIINKKAYVXRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180689

   6,7,10,11-tetramethoxy-2-propan-2-yl-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: 4.79

#Rotatable Bonds: 5

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: 7.64

CX LogP: 4.08

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.04

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