4-(3,4-Dimethoxy-phenoxy)-6,7-dimethoxy-quinoline

ID: ALA327300

Chembl Id: CHEMBL327300

PubChem CID: 9927943

Max Phase: Preclinical

Molecular Formula: C19H19NO5

Molecular Weight: 341.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC

Standard InChI:  InChI=1S/C19H19NO5/c1-21-16-6-5-12(9-17(16)22-2)25-15-7-8-20-14-11-19(24-4)18(23-3)10-13(14)15/h5-11H,1-4H3

Standard InChI Key:  ZQSHUGGLESWJFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA327300

   6,7-Dimethoxy-4-(3,4-dimethoxyphenoxy)quinoline

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: 341.36

Molecular Weight (Monoisotopic): 341.1263

AlogP: 4.06

#Rotatable Bonds: 6

Polar Surface Area: 59.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.89

CX LogP: 3.00

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.25

References

1. Kubo K, Shimizu T, Ohyama S, Murooka H, Nishitoba T, Kato S, Kobayashi Y, Yagi M, Isoe T, Nakamura K, Osawa T, Izawa T.  (1997)  A novel series of 4-phenoxyquinolines: potent and highly selective inhibitors of PDGF receptor autophosphorylation,  7  (23): [10.1016/S0960-894X(97)10117-2]

Source

Source(1):

• Scientific Literature