C0154326

ID: ALA4514718

PubChem CID: 155539607

Max Phase: Preclinical

Molecular Formula: C15H17N5

Molecular Weight: 267.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(C#N)c(N2CCCC2)nc1N1CCCC1

Standard InChI:  InChI=1S/C15H17N5/c16-10-12-9-13(11-17)15(20-7-3-4-8-20)18-14(12)19-5-1-2-6-19/h9H,1-8H2

Standard InChI Key:  PXJYYUWEAPMMHC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6380   -2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 11 17  1  0
 17 18  1  0
 18 19  3  0
 17 20  2  3
 20  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514718

   ---

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: 267.34

Molecular Weight (Monoisotopic): 267.1484

AlogP: 2.03

#Rotatable Bonds: 2

Polar Surface Area: 66.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.39

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -1.07

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of IQOG CSIS (Spain) compounds,  [10.6019/CHEMBL4513135]

Source

Source(1):

• CO-ADD antimicrobial screening data