| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA351813
Max Phase: Preclinical
Molecular Formula: C25H19N3O5
Molecular Weight: 441.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCc1ccncc1)N1Cc2c(nc3ccccc3c2O)[C@H]1c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C25H19N3O5/c29-24-17-3-1-2-4-19(17)27-22-18(24)12-28(25(30)31-13-15-7-9-26-10-8-15)23(22)16-5-6-20-21(11-16)33-14-32-20/h1-11,23H,12-14H2,(H,27,29)/t23-/m1/s1
Standard InChI Key: LIXPPXSXJKCWIR-HSZRJFAPSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
PDE5A Tclin Phosphodiesterase, PDE1/PDE5 (107 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE5A Tclin Phosphodiesterase 2 and 5 (PDE2 and PDE5) (34 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE5A Tclin Phosphodiesterase 3 and 5 (PDE3 and PDE5) (91 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE5A Tclin Phosphodiesterase 4 and 5 (PDE4 and PDE5) (47 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 441.44 | Molecular Weight (Monoisotopic): 441.1325 | AlogP: 4.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 4.99 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.35 |
References
| 1. Lanter JC, Sui Z, Macielag MJ, Fiordeliso JJ, Jiang W, Qiu Y, Bhattacharjee S, Kraft P, John TM, Haynes-Johnson D, Craig E, Clancy J.. (2004) Structure-activity relationships of N-acyl pyrroloquinolone PDE-5 inhibitors., 47 (3): [PMID:14736245] [10.1021/jm020521s] |
Source
Source(1):