methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

ID: ALA3338441

Chembl Id: CHEMBL3338441

PubChem CID: 118715289

Max Phase: Preclinical

Molecular Formula: C26H24N2O6

Molecular Weight: 460.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ncc2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C26H24N2O6/c1-30-21-12-16(13-22(31-2)25(21)32-3)23-20-9-8-19(34-15-18-7-5-6-10-27-18)11-17(20)14-28-24(23)26(29)33-4/h5-14H,15H2,1-4H3

Standard InChI Key:  SGWJKIHAJOXGJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3338441

   ---

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: 460.49

Molecular Weight (Monoisotopic): 460.1634

AlogP: 4.69

#Rotatable Bonds: 8

Polar Surface Area: 89.00

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.79

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.52

References

1. Sakamoto T, Koga Y, Hikota M, Matsuki K, Murakami M, Kikkawa K, Fujishige K, Kotera J, Omori K, Morimoto H, Yamada K..  (2014)  Design and synthesis of novel 5-(3,4,5-trimethoxybenzoyl)-4-aminopyrimidine derivatives as potent and selective phosphodiesterase 5 inhibitors: scaffold hopping using a pseudo-ring by intramolecular hydrogen bond formation.,  24  (22): [PMID:25442307] [10.1016/j.bmcl.2014.09.082]

Source

Source(1):

• Scientific Literature