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ID: ALA3403372
Max Phase: Preclinical
Molecular Formula: C21H25N5O2S
Molecular Weight: 411.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
Standard InChI: InChI=1S/C21H25N5O2S/c1-4-26-20(28)18-17(24-21(26)23-13(2)3)15(12-29-18)14-8-10-25(11-14)19(27)16-7-5-6-9-22-16/h5-7,9,12-14H,4,8,10-11H2,1-3H3,(H,23,24)
Standard InChI Key: NLFMMOQCAASWGC-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Phosphodiesterase 4B 2748 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 5A 5113 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 411.53 | Molecular Weight (Monoisotopic): 411.1729 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.81 |
References
| 1. Endo Y, Kawai K, Asano T, Amano S, Asanuma Y, Sawada K, Onodera Y, Ueo N, Takahashi N, Sonoda Y, Kamei N, Irie T.. (2015) 2-(Isopropylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy., 25 (9): [PMID:25866242] [10.1016/j.bmcl.2015.03.031] |
Source
Source(1):