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ID: ALA383190
Max Phase: Preclinical
Molecular Formula: C13H19N3
Molecular Weight: 217.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCNC1=Nc2ccccc2CC1
Standard InChI: InChI=1S/C13H19N3/c14-9-3-4-10-15-13-8-7-11-5-1-2-6-12(11)16-13/h1-2,5-6H,3-4,7-10,14H2,(H,15,16)
Standard InChI Key: WQLBUPYVQHVFMR-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
L1210 27553 Activities
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CHO 4503 Activities
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CHO-MG 239 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: 217.32 | Molecular Weight (Monoisotopic): 217.1579 | AlogP: 1.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.41 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 1.45 | CX LogD: -2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.13 |
References
| 1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P.. (2006) Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines., 49 (1): [PMID:16392808] [10.1021/jm050018q] |
Source
Source(1):