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ID: ALA372198
Max Phase: Preclinical
Molecular Formula: C16H26N4
Molecular Weight: 274.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCNCCCNC1=Nc2ccccc2CC1
Standard InChI: InChI=1S/C16H26N4/c17-10-3-4-11-18-12-5-13-19-16-9-8-14-6-1-2-7-15(14)20-16/h1-2,6-7,18H,3-5,8-13,17H2,(H,19,20)
Standard InChI Key: NKMAYYSKAPSMGL-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
CHO 4503 Activities
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CHO-MG 239 Activities
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L1210 27553 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: 274.41 | Molecular Weight (Monoisotopic): 274.2157 | AlogP: 1.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.44 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.41 | CX LogP: 1.15 | CX LogD: -5.41 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -0.12 |
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):