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1,6-dimethyl-4-oxo-9-phenyl-3,4-diidropyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-3-acetic acid ID: ALA379568
PubChem CID: 11850084
Max Phase: Preclinical
Molecular Formula: C18H15N5O3
Molecular Weight: 349.35
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nn(CC(=O)O)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
Standard InChI: InChI=1S/C18H15N5O3/c1-10-16-14-8-13(12-6-4-3-5-7-12)21-23(14)11(2)19-17(16)18(26)22(20-10)9-15(24)25/h3-8H,9H2,1-2H3,(H,24,25)
Standard InChI Key: RKAFNSCAZHOWCD-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
11.4996 -17.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0583 -16.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4497 -16.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2766 -16.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6649 -15.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2309 -14.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4041 -14.8309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0112 -15.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1863 -15.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7082 -16.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3258 -17.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8969 -18.2407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6325 -17.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5157 -17.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3626 -18.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3922 -19.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1214 -19.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8210 -19.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7866 -18.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0569 -17.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4900 -15.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1147 -18.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9693 -14.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3598 -13.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1848 -13.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9250 -12.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 10 2 0
3 8 1 0
13 15 1 0
4 5 1 0
15 16 2 0
5 6 2 0
16 17 1 0
6 7 1 0
17 18 2 0
7 8 1 0
18 19 1 0
19 20 2 0
20 15 1 0
8 9 2 0
5 21 1 0
10 11 1 0
1 22 1 0
1 11 1 0
7 23 1 0
1 2 2 0
23 24 1 0
10 4 1 0
24 25 1 0
3 2 1 0
24 26 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 349.35Molecular Weight (Monoisotopic): 349.1175AlogP: 1.81#Rotatable Bonds: 3Polar Surface Area: 102.38Molecular Species: ACIDHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.23CX Basic pKa: ┄CX LogP: 1.41CX LogD: -2.03Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.61Np Likeness Score: -1.58
References 1. Giovannoni MP, Vergelli C, Biancalani C, Cesari N, Graziano A, Biagini P, Gracia J, Gavaldà A, Dal Piaz V.. (2006) Novel pyrazolopyrimidopyridazinones with potent and selective phosphodiesterase 5 (PDE5) inhibitory activity as potential agents for treatment of erectile dysfunction., 49 (17): [PMID:16913726 ] [10.1021/jm060265+ ]