Tetrapentylammonium

ID: ALA2074704

Cas Number: 15959-61-2

PubChem CID: 17249

Max Phase: Preclinical

Molecular Formula: C20H44N+

Molecular Weight: 298.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC[N+](CCCCC)(CCCCC)CCCCC

Standard InChI:  InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1

Standard InChI Key:  GJSGYPDDPQRWPK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  CHG  1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA2074704

   TETRAPENTYLAMMONIUM

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.58

Molecular Weight (Monoisotopic): 298.3468

AlogP: 6.56

#Rotatable Bonds: 16

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.22

Np Likeness Score: 0.17

References

1. Zhang L, Schaner ME, Giacomini KM..  (1998)  Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa).,  286  (1): [PMID:9655880]

2. Sweet DH, Miller DS, Pritchard JB..  (2001)  Ventricular choline transport: a role for organic cation transporter 2 expressed in choroid plexus.,  276  (1): [PMID:11553644] [10.1074/jbc.m108472200]

3. Bednarczyk D, Ekins S, Wikel JH, Wright SH..  (2003)  Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1.,  63  (1): [PMID:12606755] [10.1124/mol.63.3.489]

4. Dresser MJ, Gray AT, Giacomini KM..  (2000)  Kinetic and selectivity differences between rodent, rabbit, and human organic cation transporters (OCT1).,  292  (1): [PMID:10688634]

5. Gorboulev V, Volk C, Arndt P, Akhoundova A, Koepsell H..  (1999)  Selectivity of the polyspecific cation transporter rOCT1 is changed by mutation of aspartate 475 to glutamate.,  56  (1): [PMID:10570053] [10.1124/mol.56.6.1254]

6. Urakami Y, Okuda M, Masuda S, Akazawa M, Saito H, Inui K..  (2001)  Distinct characteristics of organic cation transporters, OCT1 and OCT2, in the basolateral membrane of renal tubules.,  18  (1): [PMID:11758759] [10.1023/a:1013070128668]

7. Gründemann D, Gorboulev V, Gambaryan S, Veyhl M, Koepsell H..  (1994)  Drug excretion mediated by a new prototype of polyspecific transporter.,  372  (1): [PMID:7990927] [10.1038/372549a0]

8. Gorboulev V, Ulzheimer JC, Akhoundova A, Ulzheimer-Teuber I, Karbach U, Quester S, Baumann C, Lang F, Busch AE, Koepsell H..  (1997)  Cloning and characterization of two human polyspecific organic cation transporters.,  16  (1): [PMID:9260930] [10.1089/dna.1997.16.871]

Source

Source(1):

• TP-search Transporter Database