N-(3-piperidyl)isoquinolin-5-amine

ID: ALA4633862

PubChem CID: 59799771

Max Phase: Preclinical

Molecular Formula: C14H17N3

Molecular Weight: 227.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(NC2CCCNC2)c2ccncc2c1

Standard InChI:  InChI=1S/C14H17N3/c1-3-11-9-16-8-6-13(11)14(5-1)17-12-4-2-7-15-10-12/h1,3,5-6,8-9,12,15,17H,2,4,7,10H2

Standard InChI Key:  ALCJHEHAIODSCG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.8304  -14.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425  -14.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467  -14.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467  -15.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451  -15.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304  -15.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592  -15.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672  -15.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561  -14.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425  -13.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303  -13.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223  -13.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142  -13.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142  -12.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223  -11.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303  -12.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  2 11  1  0
 11 12  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4633862

   N-(Piperidin-3-yl)isoquinolin-5-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 227.31

Molecular Weight (Monoisotopic): 227.1422

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 36.95

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 1.32

CX LogD: -0.81

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.86

References

1. Atobe M, Serizawa T, Yamakawa N, Takaba K, Nagano Y, Yamaura T, Tanaka E, Tazumi A, Bito S, Ishiguro M, Kawanishi M..  (2020)  Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy.,  63  (13): [PMID:32551607] [10.1021/acs.jmedchem.0c00449]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature