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ID: ALA103976
Max Phase: Preclinical
Molecular Formula: C20H19N5O
Molecular Weight: 345.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
Standard InChI: InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m1/s1
Standard InChI Key: KJCLPXFGPVCAKL-CYBMUJFWSA-N
Associated Targets(Human)
Phosphodiesterase 3 1749 Activities
Associated Targets(non-human)
Phosphodiesterase 3B 112 Activities
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Phosphodiesterase 5A 420 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: 345.41 | Molecular Weight (Monoisotopic): 345.1590 | AlogP: 3.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 3.89 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.88 |
References
| 1. Nomoto Y, Takai H, Ohno T, Nagashima K, Yao K, Yamada K, Kubo K, Ichimura M, Mihara A, Kase H.. (1996) Studies of cardiotonic agents. 8. Synthesis and biological activities of optically active 6-(4-(benzylamino)-7-quinazolinyl)-4,5-dihydro-5-methyl-3(2H)- pyridazinone (KF15232)., 39 (1): [PMID:8568820] [10.1021/jm950197j] |
Source
Source(1):