| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219193
Max Phase: Preclinical
Molecular Formula: C18H14ClN5
Molecular Weight: 335.80
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)cc(-c2nn3ccccc3c2Cc2ccccc2)n1
Standard InChI: InChI=1S/C18H14ClN5/c19-16-11-14(21-18(20)22-16)17-13(10-12-6-2-1-3-7-12)15-8-4-5-9-24(15)23-17/h1-9,11H,10H2,(H2,20,21,22)
Standard InChI Key: MZDHQGVQLLQXHP-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: 335.80 | Molecular Weight (Monoisotopic): 335.0938 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.15 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.07 |
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):