SID7964776

ID: ALA1604776

PubChem CID: 5307222

Max Phase: Preclinical

Molecular Formula: C22H25N3O4

Molecular Weight: 395.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(C(=O)NCc3ccccn3)cn(CC(C)C)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-7-5-6-8-23-15)16-9-19(28-3)20(29-4)10-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)

Standard InChI Key:  BFFXLPPVVYEMNT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.0252    3.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    2.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -0.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -2.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 15  1  0
  2 22  1  0
  3 16  1  0
  3 23  1  0
  4 17  2  0
  5 11  1  0
  5 13  1  0
  5 18  1  0
  6 17  1  0
  6 20  1  0
  7 21  1  0
  7 27  2  0
  8  9  2  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
  9 14  1  0
 10 13  2  0
 10 17  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
 18 19  1  0
 19 24  1  0
 19 25  1  0
 20 21  1  0
 21 26  2  0
 26 28  1  0
 27 29  1  0
 28 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604776

   6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

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: 395.46

Molecular Weight (Monoisotopic): 395.1845

AlogP: 3.00

#Rotatable Bonds: 7

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.14

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays