| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 23rd, 2005 | 15 | No |
Popular Name: 1-(3,5-DICHLOROPHENYL)BIGUANIDE HYDROCHLORIDE 1-(3,5-DICHLOROPHENYL)BIGUANIDE …
Find On: PubMed — Wikipedia — Google
CAS Number: 175205-04-6
1-(3,5-Dichlorophenyl)biguanide, HCl
1-(3,5-Dichlorophenyl)biguanidehydrochloride
imidodicarbonimidic diamide, N-(3,5-dichlorophenyl)-
N-(3,5-dichlorophenyl)imidodicarbonimidic diamide
{[(3,5-dichloroanilino)(imino)methyl]amino}methanimidamide hydrochloride
| 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) | 1.61 | 6.42 | -40 | 7 | 5 | 1 | 100 | 247.109 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.61 | 6.55 | -5.63 | 6 | 5 | 0 | 98 | 246.101 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.61 | 6.44 | -5.23 | 6 | 5 | 0 | 98 | 246.101 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 1.48 | 5.84 | -4.17 | 6 | 5 | 0 | 100 | 246.101 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 1.48 | 5.57 | -37.48 | 7 | 5 | 1 | 102 | 247.109 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 1.48 | 6.23 | -5 | 6 | 5 | 0 | 100 | 246.101 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 1.48 | 6.17 | -35.06 | 7 | 5 | 1 | 102 | 247.109 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-5-E | Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic | Eukaryotes | 2 | 0.81 | Binding ≤ 10μM |
| 5HT3B-2-E | Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2 | 0.81 | Binding ≤ 10μM |
| 5HT3C-2-E | Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.81 | Binding ≤ 10μM |
| 5HT3D-2-E | Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.81 | Binding ≤ 10μM |
| 5HT3E-2-E | Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.81 | Binding ≤ 10μM |
| Z104292-1-O | Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other | Other | 34 | 0.70 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104292 | Z104292 | Integrin Alpha-V/beta-3 | 33.5 | 0.70 | Binding ≤ 1μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 1.8 | 0.82 | Binding ≤ 1μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 1.8 | 0.82 | Binding ≤ 1μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 1.8 | 0.82 | Binding ≤ 1μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 1.8 | 0.82 | Binding ≤ 1μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 1.8 | 0.82 | Binding ≤ 1μM |
| Z104292 | Z104292 | Integrin Alpha-V/beta-3 | 33.5 | 0.70 | Binding ≤ 10μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 1.8 | 0.82 | Binding ≤ 10μM |
| 5HT3B_HUMAN | O95264 | Serotonin 3b (5-HT3b) Receptor, Human | 1.8 | 0.82 | Binding ≤ 10μM |
| 5HT3C_HUMAN | Q8WXA8 | Serotonin 3c (5-HT3c) Receptor, Human | 1.8 | 0.82 | Binding ≤ 10μM |
| 5HT3D_HUMAN | Q70Z44 | Serotonin 3d (5-HT3d) Receptor, Human | 1.8 | 0.82 | Binding ≤ 10μM |
| 5HT3E_HUMAN | A5X5Y0 | Serotonin 3e (5-HT3e) Receptor, Human | 1.8 | 0.82 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Ligand-gated ion channel transport |
