ID: ALA1236196

Max Phase: Preclinical

Molecular Formula: C16H36N+

Molecular Weight: 242.47

Molecule Type: Small molecule

Representations

Synonyms (1): Tetrabuthylammonium
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1

Standard InChI Key:  DZLFLBLQUQXARW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 242.47

Molecular Weight (Monoisotopic): 242.2842

AlogP: 5.00

#Rotatable Bonds: 12

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.32

CX LogD: 1.32

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.42

Np Likeness Score: 0.12

References

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

2. Sinclair CJ, Chi KD, Subramanian V, Ward KL, Green RM..  (2000)  Functional expression of a high affinity mammalian hepatic choline/organic cation transporter.,  41  (1): [PMID:11060354]

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, Xiao G, Leabman MK, Gray AT, Giacomini KM..  (2002)  Interactions of n-tetraalkylammonium compounds and biguanides with a human renal organic cation transporter (hOCT2).,  19  (1): [PMID:12240953] [10.1023/a:1019870831174]

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. Zhang L, Gorset W, Dresser MJ, Giacomini KM..  (1999)  The interaction of n-tetraalkylammonium compounds with a human organic cation transporter, hOCT1.,  288  (1): [PMID:10027858]

8. Arndt P, Volk C, Gorboulev V, Budiman T, Popp C, Ulzheimer-Teuber I, Akhoundova A, Koppatz S, Bamberg E, Nagel G, Koepsell H..  (2001)  Interaction of cations, anions, and weak base quinine with rat renal cation transporter rOCT2 compared with rOCT1.,  281  (1): [PMID:11502595] [10.1152/ajprenal.2001.281.3.f454]

9. Domingo R, van der Westhuyzen R, Hamann AR, Mostert KJ, Barnard L, Paquet T, Tjhin ET, Saliba KJ, van Otterlo WAL, Strauss E..  (2019)  Overcoming synthetic challenges in targeting coenzyme A biosynthesis with the antimicrobial natural product CJ-15,801.,  10  (12): [PMID:32206243] [10.1039/C9MD00312F]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database