4-(6-Piperidin-3-yl-pyrimidin-4-yl)-2,4-diaza-tricyclo[4.3.1.1(3,8)]undecane

ID: ALA4537634

PubChem CID: 155548618

Max Phase: Preclinical

Molecular Formula: C18H27N5

Molecular Weight: 313.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1nc(C2CCCNC2)cc(N2CC3CC4CC(C3)NC2C4)n1

Standard InChI:  InChI=1S/C18H27N5/c1-2-14(9-19-3-1)16-8-17(21-11-20-16)23-10-13-4-12-5-15(6-13)22-18(23)7-12/h8,11-15,18-19,22H,1-7,9-10H2

Standard InChI Key:  ZJAHGJIOLORDQJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.1588   -5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -6.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -6.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -5.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -7.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -7.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -8.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -9.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -8.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -7.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787   -5.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -3.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011   -3.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -4.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -4.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3  7  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  0
 22 16  1  0
 14 23  1  0
 23 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537634

   ---

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: 313.45

Molecular Weight (Monoisotopic): 313.2266

AlogP: 1.87

#Rotatable Bonds: 2

Polar Surface Area: 53.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 1.94

CX LogD: -0.65

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.27

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data