| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4854260
Max Phase: Preclinical
Molecular Formula: C18H21ClN6
Molecular Weight: 356.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
Standard InChI: InChI=1S/C18H21ClN6/c1-24(2)11-15-13(9-12-7-5-4-6-8-12)17(23-25(15)3)14-10-16(19)22-18(20)21-14/h4-8,10H,9,11H2,1-3H3,(H2,20,21,22)
Standard InChI Key: SBVQMOQKLDFCOU-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: 356.86 | Molecular Weight (Monoisotopic): 356.1516 | AlogP: 2.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.67 | CX LogP: 3.52 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.03 |
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):