| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218552
Max Phase: Preclinical
Molecular Formula: C23H25ClF2N6O4
Molecular Weight: 522.94
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
Standard InChI: InChI=1S/C23H25ClF2N6O4/c1-34-21(33)17-13-35-8-6-31(17)7-9-36-18-5-3-2-4-14(18)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,17,22H,6-10,13H2,1H3,(H2,27,28,29)/t17-/m0/s1
Standard InChI Key: XHTFJTUBYAPEAW-KRWDZBQOSA-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 |
|---|
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: 522.94 | Molecular Weight (Monoisotopic): 522.1594 | AlogP: 2.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 117.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.43 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.06 |
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):