| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 27 | Yes |
Popular Name: 2-Chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide 2-Chloro-N-(4-chloro-3-(pyridin-…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 879085-55-9 , [879085-55-9]
2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-; methanesulfonylbenzamide
| 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) | 3.56 | 7.07 | -22.4 | 1 | 5 | 0 | 76 | 421.305 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.73e-03 g/l | DrugBank-approved |
| Target | Hedgehog, P-gp | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SHH-1-E | Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3 | 0.44 | Binding ≤ 10μM |
| ALBU-1-E | Serum Albumin (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5800 | 0.27 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SHH_MOUSE | Q62226 | Sonic Hedgehog Protein, Mouse | 13 | 0.41 | Binding ≤ 1μM |
| SHH_HUMAN | Q15465 | Sonic Hedgehog Protein, Human | 15 | 0.41 | Binding ≤ 1μM |
| SHH_MOUSE | Q62226 | Sonic Hedgehog Protein, Mouse | 13 | 0.41 | Binding ≤ 10μM |
| SHH_HUMAN | Q15465 | Sonic Hedgehog Protein, Human | 15 | 0.41 | Binding ≤ 10μM |
| ALBU_RAT | P02770 | Serum Albumin, Rat | 5800 | 0.27 | ADME/T ≤ 10μM |
| ALBU_HUMAN | P02768 | Serum Albumin, Human | 5500 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Class B/2 (Secretin family receptors) | |
| HDL-mediated lipid transport | |
| Hedgehog ligand biogenesis | |
| Hh ligand biogenesis disease | |
| Platelet degranulation | |
| Recycling of bile acids and salts | |
| Release of Hh-Np from the secreting cell | |
| Scavenging of heme from plasma | |
| Transport of organic anions |
No pre-computed analogs available. Try a structural similarity search.