| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2171421
Max Phase: Preclinical
Molecular Formula: C19H23N5O2
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
Standard InChI: InChI=1S/C19H23N5O2/c1-11-16-17(19(25)24(23-11)13-6-4-3-5-7-13)22-18(21-16)14-9-8-12(20)10-15(14)26-2/h8-10,13H,3-7,20H2,1-2H3,(H,21,22)
Standard InChI Key: KIURSEWENRYPDI-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes (16955 Activities)
PDE11A Tchem Phosphodiesterase 11A (449 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE8A Tclin Phosphodiesterase 8A (260 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE1A Tclin Phosphodiesterase 1A (251 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE7B Tclin Phosphodiesterase 7B (96 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pde7a High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (3 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Brain (4203 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasma (6361 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver (8163 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsomes (8692 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 353.43 | Molecular Weight (Monoisotopic): 353.1852 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.08 | CX Basic pKa: 3.31 | CX LogP: 2.08 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.89 |
References
| 1. Banerjee A, Patil S, Pawar MY, Gullapalli S, Gupta PK, Gandhi MN, Bhateja DK, Bajpai M, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.. (2012) Imidazopyridazinones as novel PDE7 inhibitors: SAR and in vivo studies in Parkinson's disease model., 22 (19): [PMID:22944118] [10.1016/j.bmcl.2012.07.077] |
Source
Source(1):