| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 24 | Yes |
Popular Name: Carbetapentane citrate Carbetapentane citrate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1045-21-2 , 23142-01-0 , 23142-01-0, 77-23-6 [carbetapentane] , 77-23-6 , 77-23-6, 23142-01-0 , [23142-01-0] , [77-23-6]
1045-21-2; D08335; Pentoxyverine hydrochloride; Sedotussin (TN); Toclase (TN)
2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane carboxylate citrate
2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate citrate
2-[2-(Diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate
23142-01-0; Astomatop (TN); Carbetapentane citrate; D01260; Pentoxyverine citrate (JP16)
23142-01-0; Carbetapentane citrate; Prestwick_748
DCF); Carbetapentane Citrate (MI
INN); Pentoxyverine Citrate (JAN)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.83 | 12.03 | -34.53 | 1 | 4 | 1 | 40 | 334.48 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 97% | Fluorochem |
| Purity | 98-100.5% | APIChem |
| therap | antitussive | MicroSource Spectrum |
| Therapy | Opioid receptor ligand with high affinity toward sigma1 sites; antitussive | SMDC MicroSource |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-4-E | Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 76 | 0.42 | Binding ≤ 10μM |
| ACM2-2-E | Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 167 | 0.40 | Binding ≤ 10μM |
| PCP-1-E | Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 32 | 0.44 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3090 | 0.32 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 41 | 0.43 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 894 | 0.35 | Binding ≤ 10μM |
| Z50425-1-O | Plasmodium Falciparum (cluster #1 Of 22), Other | Other | 794 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PCP_HUMAN | P42785 | Lysosomal Pro-X Carboxypeptidase, Human | 32 | 0.44 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 76 | 0.42 | Binding ≤ 1μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 167 | 0.40 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 894 | 0.35 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 11 | 0.46 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 19.5 | 0.45 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 3090 | 0.32 | Binding ≤ 10μM |
| PCP_HUMAN | P42785 | Lysosomal Pro-X Carboxypeptidase, Human | 32 | 0.44 | Binding ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 76 | 0.42 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 167 | 0.40 | Binding ≤ 10μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 894 | 0.35 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 11 | 0.46 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 19.5 | 0.45 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 630.957344 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Intrinsic Pathway | |
| Muscarinic acetylcholine receptors | |
| Na+/Cl- dependent neurotransmitter transporters |
