Ethyl-5-imino-2-(4-methoxyphenyl)-4,5-dihydro-2H-pyrazolo[4,3-c]isoquinoline-3-carboxylate

ID: ALA2334108

Chembl Id: CHEMBL2334108

PubChem CID: 71575609

Max Phase: Preclinical

Molecular Formula: C20H18N4O3

Molecular Weight: 362.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc(OC)cc1

Standard InChI:  InChI=1S/C20H18N4O3/c1-3-27-20(25)18-17-16(14-6-4-5-7-15(14)19(21)22-17)23-24(18)12-8-10-13(26-2)11-9-12/h4-11H,3H2,1-2H3,(H2,21,22)

Standard InChI Key:  WKFQWZLDJUOMOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334108

   Ethyl 5-amino-2-(4-methoxyphenyl)pyrazolo[4,3-c]isoquinoline-3-carboxylate

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: 362.39

Molecular Weight (Monoisotopic): 362.1379

AlogP: 3.17

#Rotatable Bonds: 4

Polar Surface Area: 92.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 4.00

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.80

References

1. Fadda AA, Afsah el-SM, Awad RS..  (2013)  Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives.,  60  [PMID:23318903] [10.1016/j.ejmech.2012.11.017]

Source

Source(1):

• Scientific Literature