| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452377
Max Phase: Preclinical
Molecular Formula: C22H21N5O3S
Molecular Weight: 435.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3ccccc23)c1
Standard InChI: InChI=1S/C22H21N5O3S/c1-30-17-8-4-6-15(12-17)14-24-21-19-10-2-3-11-20(19)26-22(27-21)25-16-7-5-9-18(13-16)31(23,28)29/h2-13H,14H2,1H3,(H2,23,28,29)(H2,24,25,26,27)
Standard InChI Key: LOZCQFPYXZWKPB-UHFFFAOYSA-N
Associated Targets(non-human)
Pde5a Phosphodiesterase 5A (129 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: 435.51 | Molecular Weight (Monoisotopic): 435.1365 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 4.64 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.72 |
References
| 1. Pobsuk N, Paracha TU, Chaichamnong N, Salaloy N, Suphakun P, Hannongbua S, Choowongkomon K, Pekthong D, Chootip K, Ingkaninan K, Gleeson MP.. (2019) Design, synthesis and evaluation of N2,N4-diaminoquinazoline based inhibitors of phosphodiesterase type 5., 29 (2): [PMID:30509781] [10.1016/j.bmcl.2018.11.043] |
Source
Source(1):