| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 29 | Yes |
204519-66-4; D05996; Talnetant hydrochloride (USAN)
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide
4-Quinolinecaeboxamide, 3-hydroxy-2-phenyl-N-((1S)-1-phenylpropyl)-
4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-(1-phenylpropyl)-, (S)-
N-((S)-alpha-Ethylbenzyl)-3-hydroxy-2-phenylcinchoninamide
N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide
SB-2234; SB-223412; SB-223412-A
Talnetant (INN); Talnetant HCl (USAN)
| 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) | 4.53 | -2.05 | -11.14 | 2 | 4 | 0 | 62 | 382.463 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK2R-1-E | Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3700 | 0.26 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.41 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.40 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1860 | 0.28 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.40 | Functional ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.26 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.28 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9000 | 0.24 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 4000 | 0.26 | ADME/T ≤ 10μM |
| Z50593-1-O | Gerbillinae (cluster #1 Of 1), Other | Other | 20 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 144 | 0.33 | Binding ≤ 1μM |
| NK3R_CAVPO | P30098 | Neurokinin 3 Receptor, Guinea Pig | 3.8 | 0.41 | Binding ≤ 1μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 1 | 0.43 | Binding ≤ 1μM |
| NK3R_RAT | P16177 | Neurokinin 3 Receptor, Rat | 190 | 0.32 | Binding ≤ 1μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 1860 | 0.28 | Binding ≤ 10μM |
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 144 | 0.33 | Binding ≤ 10μM |
| NK3R_CAVPO | P30098 | Neurokinin 3 Receptor, Guinea Pig | 3.8 | 0.41 | Binding ≤ 10μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 1 | 0.43 | Binding ≤ 10μM |
| NK3R_RAT | P16177 | Neurokinin 3 Receptor, Rat | 190 | 0.32 | Binding ≤ 10μM |
| Z50593 | Z50593 | Gerbillinae | 19.9526231 | 0.37 | Functional ≤ 10μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 16.6 | 0.38 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 5000 | 0.26 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 9000 | 0.24 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 2000 | 0.28 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 4000 | 0.26 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G-protein activation | |
| Methylation | |
| Opioid Signalling | |
| Peptide ligand-binding receptors | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Tachykinin receptors bind tachykinins | |
| Xenobiotics |
