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ID: ALA140173
Max Phase: Preclinical
Molecular Formula: C19H21N5O
Molecular Weight: 335.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
Standard InChI: InChI=1S/C19H21N5O/c1-22-18(25)16-15(11-12-7-4-3-5-8-12)23(2)21-17(16)24-14-10-6-9-13(14)20-19(22)24/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14+/m1/s1
Standard InChI Key: CXGWFTLCSUOWTG-KGLIPLIRSA-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: 335.41 | Molecular Weight (Monoisotopic): 335.1746 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.31 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -0.30 |
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] |
| 2. 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):