ID: ALA1209651

Max Phase: Preclinical

Molecular Formula: C4H12ClN

Molecular Weight: 74.15

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C[N+](C)(C)C.[Cl-]

Standard InChI:  InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1

Standard InChI Key:  OKIZCWYLBDKLSU-UHFFFAOYSA-M

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: 74.15

Molecular Weight (Monoisotopic): 74.0964

AlogP: 0.32

#Rotatable Bonds: 0

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -3.97

CX LogD: -3.97

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.36

Np Likeness Score: 0.31

References

1. Geldenhuys WJ, Allen DD, Lockman PR..  (2010)  3-D-QSAR and docking studies on the neuronal choline transporter.,  20  (16): [PMID:20637607] [10.1016/j.bmcl.2010.06.090]

2. 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]

3. 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]

4. Wu X, Huang W, Prasad PD, Seth P, Rajan DP, Leibach FH, Chen J, Conway SJ, Ganapathy V..  (1999)  Functional characteristics and tissue distribution pattern of organic cation transporter 2 (OCTN2), an organic cation/carnitine transporter.,  290  (1): [PMID:10454528]

5. Kekuda R, Prasad PD, Wu X, Wang H, Fei YJ, Leibach FH, Ganapathy V..  (1998)  Cloning and functional characterization of a potential-sensitive, polyspecific organic cation transporter (OCT3) most abundantly expressed in placenta.,  273  (1): [PMID:9632645] [10.1074/jbc.273.26.15971]

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. 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]

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. 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]

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

11. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• TP-search Transporter Database