| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 5th, 2009 | 28 | Yes |
Popular Name: 2-(3-chloroanilino)-N-(4-pyridylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide 2-(3-chloroanilino)-N-(4-pyridyl…
| 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) | 3.40 | 8.83 | -13.65 | 2 | 6 | 0 | 80 | 407.783 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 3.40 | 9.27 | -51.17 | 3 | 6 | 1 | 81 | 408.791 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR2-1-E | Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.36 | Functional ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 400 | 0.32 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 900 | 0.30 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1900 | 0.29 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 100 | 0.35 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 100 | 0.35 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR2_HUMAN | P34972 | Cannabinoid CB2 Receptor, Human | 60 | 0.36 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 400 | 0.32 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 1900 | 0.29 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 900 | 0.30 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 100 | 0.35 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 100 | 0.35 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| Class A/1 (Rhodopsin-like receptors) | |
| CYP2E1 reactions | |
| Fatty acids | |
| G alpha (i) signalling events | |
| Methylation | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
