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ID: ALA7868
Max Phase: Preclinical
Molecular Formula: C23H23ClN6O2
Molecular Weight: 450.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccncc3)cnc21
Standard InChI: InChI=1S/C23H23ClN6O2/c1-3-30-22-17(14-29-30)21(26-12-16-4-5-20(32-2)19(24)10-16)18(13-27-22)23(31)28-11-15-6-8-25-9-7-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,26,27)(H,28,31)
Standard InChI Key: NJAQIMZSDVLFQH-UHFFFAOYSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
PDE5A Tclin Phosphodiesterase 3 and 5 (PDE3 and PDE5) (91 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 Activities)
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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: 450.93 | Molecular Weight (Monoisotopic): 450.1571 | AlogP: 4.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.81 |
References
| 1. Yu G, Mason HJ, Wu X, Wang J, Chong S, Dorough G, Henwood A, Pongrac R, Seliger L, He B, Normandin D, Adam L, Krupinski J, Macor JE.. (2001) Substituted pyrazolopyridines as potent and selective PDE5 inhibitors: potential agents for treatment of erectile dysfunction., 44 (7): [PMID:11297448] [10.1021/jm0155042] |
| 2. Yu G, Mason H, Wu X, Wang J, Chong S, Beyer B, Henwood A, Pongrac R, Seliger L, He B, Normandin D, Ferrer P, Zhang R, Adam L, Humphrey WG, Krupinski J, Macor JE.. (2003) Substituted pyrazolopyridopyridazines as orally bioavailable potent and selective PDE5 inhibitors: potential agents for treatment of erectile dysfunction., 46 (4): [PMID:12570368] [10.1021/jm0256068] |
Source
Source(1):