ID: ALA51814
Chembl Id: CHEMBL51814
PubChem CID: 135433645
Max Phase: Preclinical
Molecular Formula: C15H16N4O2
Molecular Weight: 284.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
Standard InChI: InChI=1S/C15H16N4O2/c1-4-21-11-8-6-5-7-10(11)14-16-12-9(2)18-19(3)13(12)15(20)17-14/h5-8H,4H2,1-3H3,(H,16,17,20)
Standard InChI Key: SRVVOQVTSUQJCP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.32 | Molecular Weight (Monoisotopic): 284.1273 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.62 | CX Basic pKa: ┄ | CX LogP: 1.31 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.48 |
| 1. Terrett NK, Bell AS, Brown D, Ellis P. (1996) Sildenafil (VIAGRATM), a potent and selective inhibitor of type 5 cGMP phosphodiesterase with utility for the treatment of male erectile dysfunction, 6 (15): [10.1016/0960-894X(96)00323-X] |
| 2. Antunes JE, Freitas MP, da Cunha EF, Ramalho TC, Rittner R.. (2008) In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil., 16 (16): [PMID:18656371] [10.1016/j.bmc.2008.07.022] |
| 3. Young RJ, Leeson PD.. (2018) Mapping the Efficiency and Physicochemical Trajectories of Successful Optimizations., 61 (15): [PMID:29620890] [10.1021/acs.jmedchem.8b00180] |
| 4. Zheng W, Wang Z, Jiang X, Zhao Q, Shen J.. (2020) Targeted Drugs for Treatment of Pulmonary Arterial Hypertension: Past, Present, and Future Perspectives., 63 (24.0): [PMID:33314936] [10.1021/acs.jmedchem.0c01093] |
Source(1):
