6-[hexadec-1-enyl]-3,7,9-trimethyl-3,4-dihydroquinolizin-5-ium

ID: ALA4638695

PubChem CID: 156011199

Max Phase: Preclinical

Molecular Formula: C28H46N+

Molecular Weight: 396.68

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-25(3)22-26(4)28-21-20-24(2)23-29(27)28/h18-22,24H,5-17,23H2,1-4H3/q+1/b19-18+

Standard InChI Key:  DSRKCUMFKGCELN-VHEBQXMUSA-N

Molfile:  

 
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.2403  -28.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391  -29.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675  -28.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521  -28.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703  -29.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504  -29.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458  -30.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596  -30.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795  -30.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858  -29.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245  -29.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496  -27.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804  -28.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773  -27.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901  -26.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062  -27.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192  -26.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -27.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913  -30.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481  -26.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641  -27.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770  -26.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930  -27.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8059  -26.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219  -27.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348  -26.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9508  -27.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6638  -26.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3797  -27.2059    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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4638695

   ---

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: 396.68

Molecular Weight (Monoisotopic): 396.3625

AlogP: 8.36

#Rotatable Bonds: 14

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: 0.75

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