| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878049
Max Phase: Preclinical
Molecular Formula: C16H14ClN5O2
Molecular Weight: 343.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)O
Standard InChI: InChI=1S/C16H14ClN5O2/c1-22-14(15(23)24)10(7-9-5-3-2-4-6-9)13(21-22)11-8-12(17)20-16(18)19-11/h2-6,8H,7H2,1H3,(H,23,24)(H2,18,19,20)
Standard InChI Key: CRWBBTCOCQDXGK-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: Unknown | 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: 343.77 | Molecular Weight (Monoisotopic): 343.0836 | AlogP: 2.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.92 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 0.92 | CX LogP: 3.24 | CX LogD: -0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.89 |
References
| 1. Fushimi M, Buck H, Balbach M, Gorovyy A, Ferreira J, Rossetti T, Kaur N, Levin LR, Buck J, Quast J, van den Heuvel J, Steegborn C, Finkin-Groner E, Kargman S, Michino M, Foley MA, Miller M, Liverton NJ, Huggins DJ, Meinke PT.. (2021) Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10)., 12 (8.0): [PMID:34413957] [10.1021/acsmedchemlett.1c00273] |
Source
Source(1):