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ID: ALA28676
Max Phase: Preclinical
Molecular Formula: C31H35N5O
Molecular Weight: 493.66
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SCH-57726
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1C(=O)c2c(nc(-c3ccc(C4CCCCC4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
Standard InChI: InChI=1S/C31H35N5O/c1-34-29(37)26-28(36-21-31(33-30(34)36)18-8-9-19-31)32-27(35(26)20-22-10-4-2-5-11-22)25-16-14-24(15-17-25)23-12-6-3-7-13-23/h2,4-5,10-11,14-17,23H,3,6-9,12-13,18-21H2,1H3
Standard InChI Key: COWBACSJPXQWNS-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
Phosphodiesterase 4 3344 Activities
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Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
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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: 493.66 | Molecular Weight (Monoisotopic): 493.2842 | AlogP: 6.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.14 | CX LogP: 6.97 | CX LogD: 6.97 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -0.40 |
References
| 1. Doller D, Chackalamannil S, Stamford A, McKittrick B, Czarniecki M. (1997) The Gif system as a tool in medicinal chemistry: The oxidation of Sch 57726 under GoAggIII conditions, 7 (11): [10.1016/S0960-894X(97)00238-2] |
Source
Source(1):