| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3086088
Max Phase: Preclinical
Molecular Formula: C21H19N5O2S
Molecular Weight: 405.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(Nc3ccc(Oc4nccnc4N4CCOCC4)cc3)nc2c1
Standard InChI: InChI=1S/C21H19N5O2S/c1-2-4-18-17(3-1)25-21(29-18)24-15-5-7-16(8-6-15)28-20-19(22-9-10-23-20)26-11-13-27-14-12-26/h1-10H,11-14H2,(H,24,25)
Standard InChI Key: MCPHJRVZGYLLFS-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
P-glycoprotein 1 14716 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphodiesterase 10A 5542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Liver microsome 4459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Multidrug resistance protein 1a 106 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: 405.48 | Molecular Weight (Monoisotopic): 405.1259 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.40 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 2.68 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -2.15 |
References
| 1. Hu E, Kunz RK, Chen N, Rumfelt S, Siegmund A, Andrews K, Chmait S, Zhao S, Davis C, Chen H, Lester-Zeiner D, Ma J, Biorn C, Shi J, Porter A, Treanor J, Allen JR.. (2013) Design, optimization, and biological evaluation of novel keto-benzimidazoles as potent and selective inhibitors of phosphodiesterase 10A (PDE10A)., 56 (21): [PMID:24102193] [10.1021/jm401234w] |
Source
Source(1):