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ID: ALA4445920
Max Phase: Preclinical
Molecular Formula: C21H19N5O2S
Molecular Weight: 405.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)c1
Standard InChI: InChI=1S/C21H19N5O2S/c22-29(27,28)17-10-6-9-16(13-17)24-21-25-19-12-5-4-11-18(19)20(26-21)23-14-15-7-2-1-3-8-15/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,26)
Standard InChI Key: AWVQNXPWVWEELS-UHFFFAOYSA-N
Associated Targets(Human)
A549 (127892 Activities)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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Associated Targets(non-human)
Pde5a Phosphodiesterase 5A (129 Activities)
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Artery (32 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 405.48 | Molecular Weight (Monoisotopic): 405.1259 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 4.64 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.74 |
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] |
| 2. Somnarin T, Pobsuk N, Chantakul R, Panklai T, Temkitthawon P, Hannongbua S, Chootip K, Ingkaninan K, Boonyarattanakalin K, Gleeson D, Paul Gleeson M.. (2022) Computational design, synthesis and biological evaluation of PDE5 inhibitors based on N2,N4-diaminoquinazoline and N2,N6-diaminopurine scaffolds., 76 [PMID:36450167] [10.1016/j.bmc.2022.117092] |
Source
Source(1):