| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220723
Max Phase: Preclinical
Molecular Formula: C21H25ClN6O2
Molecular Weight: 428.92
Associated Items:
Representations
Canonical SMILES: Cn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(Cl)nc(N)n2)n1
Standard InChI: InChI=1S/C21H25ClN6O2/c1-27-14-16(20(26-27)17-13-19(22)25-21(23)24-17)12-15-4-2-3-5-18(15)30-11-8-28-6-9-29-10-7-28/h2-5,13-14H,6-12H2,1H3,(H2,23,24,25)
Standard InChI Key: LSPFWDKIFNVOIF-UHFFFAOYSA-N
Associated Targets(Human)
Adenylate cyclase type 10 96 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 428.92 | Molecular Weight (Monoisotopic): 428.1728 | AlogP: 2.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.59 | CX LogP: 3.30 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.52 |
References
| 1. Miller M, Rossetti T, Ferreira J, Ghanem L, Balbach M, Kaur N, Levin LR, Buck J, Kehr M, Coquille S, van den Heuvel J, Steegborn C, Fushimi M, Finkin-Groner E, Myers RW, Kargman S, Liverton NJ, Huggins DJ, Meinke PT.. (2022) Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates., 65 (22.0): [PMID:36346696] [10.1021/acs.jmedchem.2c01133] |
Source
Source(1):