Quinocidin

ID: ALA4649000

PubChem CID: 156020332

Max Phase: Preclinical

Molecular Formula: C19H28N+

Molecular Weight: 270.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C(\C)c1c(C)cc(C)c2[n+]1CC(C)C=C2

Standard InChI:  InChI=1S/C19H28N/c1-6-7-8-9-15(3)19-17(5)12-16(4)18-11-10-14(2)13-20(18)19/h9-12,14H,6-8,13H2,1-5H3/q+1/b15-9+

Standard InChI Key:  VVBXTFIBESWWSV-OQLLNIDSSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.9403   -4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -5.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -5.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -6.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -5.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -4.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -4.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
  4 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4649000

   ---

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: 270.44

Molecular Weight (Monoisotopic): 270.2216

AlogP: 4.85

#Rotatable Bonds: 4

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: 1.00

References

1. Nakagawa Y, Sawaki Y, Miyanishi W, Shimomura S, Shibata T, Ojika M..  (2020)  Relationship among structure, cytotoxicity, and Michael acceptor reactivity of quinocidin.,  28  (4): [PMID:31956051] [10.1016/j.bmc.2020.115308]

Source

Source(1):

• Scientific Literature