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ID: ALA344852
Max Phase: Preclinical
Molecular Formula: C18H19N5O
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)c2c(Cc3ccccc3)n[nH]c2N2C1=N[C@@H]1CCC[C@@H]12
Standard InChI: InChI=1S/C18H19N5O/c1-22-17(24)15-13(10-11-6-3-2-4-7-11)20-21-16(15)23-14-9-5-8-12(14)19-18(22)23/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,20,21)/t12-,14+/m1/s1
Standard InChI Key: RIHFCTKWWUDXAQ-OCCSQVGLSA-N
Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
Phosphodiesterase 3B 112 Activities
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Phosphodiesterase 5A 420 Activities
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Rattus norvegicus 775804 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: 321.38 | Molecular Weight (Monoisotopic): 321.1590 | AlogP: 2.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 3.33 | CX LogP: 2.54 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -0.38 |
References
| 1. Xia Y, Chackalamannil S, Czarniecki M, Tsai H, Vaccaro H, Cleven R, Cook J, Fawzi A, Watkins R, Zhang H.. (1997) Synthesis and evaluation of polycyclic pyrazolo[3,4-d]pyrimidines as PDE1 and PDE5 cGMP phosphodiesterase inhibitors., 40 (26): [PMID:9435906] [10.1021/jm970495b] |
Source
Source(1):