| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218702
Max Phase: Preclinical
Molecular Formula: C23H27ClF2N6O2
Molecular Weight: 492.96
Associated Items:
Representations
Canonical SMILES: CC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
Standard InChI: InChI=1S/C23H27ClF2N6O2/c1-23(33)6-8-31(9-7-23)10-11-34-18-5-3-2-4-15(18)12-16-14-32(21(25)26)30-20(16)17-13-19(24)29-22(27)28-17/h2-5,13-14,21,33H,6-12H2,1H3,(H2,27,28,29)
Standard InChI Key: OTJPAEGXEIKXMR-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: 492.96 | Molecular Weight (Monoisotopic): 492.1852 | AlogP: 3.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.44 | CX LogP: 4.05 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.80 |
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):