| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218615
Max Phase: Preclinical
Molecular Formula: C21H23ClF2N6O3S
Molecular Weight: 512.97
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1
Standard InChI: InChI=1S/C21H23ClF2N6O3S/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-3-1-2-4-17(14)33-8-5-29-6-9-34(31,32)10-7-29/h1-4,12-13,20H,5-11H2,(H2,25,26,27)
Standard InChI Key: NMBRYEUXWVHUEM-UHFFFAOYSA-N
Associated Targets(Human)
Adenylate cyclase type 10 96 Activities
Associated Targets(non-human)
Adenylate cyclase type 10 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 512.97 | Molecular Weight (Monoisotopic): 512.1209 | AlogP: 2.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.43 |
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):