| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 17 | Yes |
Popular Name: Ibudilast Ibudilast
Find On: PubMed — Wikipedia — Google
CAS Numbers: 50847-11-5 , [50847-11-5]
1-(2-Isopropyl-pyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one
1-(2-Isopropylpyrazolo(1,5-a)pyridin-3-yl)-2-methyl-1-propanone
1-Propanone, 2-methyl-1-(2-(1-methylethyl)pyrazolo(1,5-a)pyridin-3-yl)-
2-Isopropyl-3-isobutyrylpyrazolo(1,5-a)pyridine
2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
2-Methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl] 1-propanone
3-(benzenesulfonyl)-8-piperazin-1-yl-quinoline
3-isobutyryl-2-isopropylpyrazolo(1,5-a)pyridine
3-Isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine
5-24-03-00396 (Beilstein Handbook Reference)
50847-11-5; D01385; Ibudilast (JP16/INN); Ketas (TN)
| 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) | 3.35 | 8.15 | -10.77 | 0 | 3 | 0 | 34 | 230.311 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | . | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 1.79e-01 g/l | DrugBank-approved |
| BP | 175 / 7.5 | TCI |
| MP | 56 | TCI |
| Indications | anti-inflammatory, bronchodilator, multiple sclerosis therapeutic, neuroprotectant, vasodilator, antiasthmatic, stroke | KeyOrganics Bioactives |
| biological_use | Antiallergic | IBScreen Bioactives ZereneX Building Blocks |
| Indications | antiinflammatory, bronchodilator, multiple sclerosis therapeutic, neuroprotectant, vasodilator, antiasthmatic, stroke | KeyOrganics Bioactives |
| biological_use | Bronchodilator | IBScreen Bioactives |
| biological_use | Cerebral vasodilator | IBScreen Bioactives |
| mechanism | Lowers Ca 2+ deposition in soft tissues | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Neuroprotective | IBScreen Bioactives |
| mechanism | Phosphodiesterase inhibitor | IBScreen Bioactives |
| mechanism | Vasodilator | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE4A-1-E | Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic | Eukaryotes | 54 | 0.60 | Binding ≤ 10μM |
| PDE4B-2-E | Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic | Eukaryotes | 65 | 0.59 | Binding ≤ 10μM |
| PDE4C-2-E | Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic | Eukaryotes | 239 | 0.55 | Binding ≤ 10μM |
| PDE4D-2-E | Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic | Eukaryotes | 166 | 0.56 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 54 | 0.60 | Binding ≤ 1μM |
| PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 65 | 0.59 | Binding ≤ 1μM |
| PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 239 | 0.55 | Binding ≤ 1μM |
| PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 166 | 0.56 | Binding ≤ 1μM |
| PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 54 | 0.60 | Binding ≤ 10μM |
| PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 5000 | 0.44 | Binding ≤ 10μM |
| PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 239 | 0.55 | Binding ≤ 10μM |
| PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 166 | 0.56 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| DARPP-32 events | |
| G alpha (s) signalling events |
No pre-computed analogs available. Try a structural similarity search.