ID: ALA104845
Max Phase: Preclinical
Molecular Formula: C18H39N3O
Molecular Weight: 313.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN
Standard InChI: InChI=1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/t17-/m0/s1
Standard InChI Key: YKFORZPFABJQKU-KRWDZBQOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 313.53 | Molecular Weight (Monoisotopic): 313.3093 | AlogP: 3.48 | #Rotatable Bonds: 16 |
| Polar Surface Area: 81.14 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 3.59 | CX LogD: -0.09 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: 0.31 |
| 1. Leschke C, Storm R, Breitweg-Lehmann E, Exner T, Nürnberg B, Schunack W.. (1997) Alkyl-substituted amino acid amides and analogous di- and triamines: new non-peptide G protein activators., 40 (19): [PMID:9301677] [10.1021/jm9703092] |
| 2. Marucci G, Novi F, Banzi R, Bolognesi ML, Buccioni M, Minarini A, Rosini M, Angeli P, Maggio R, Melchiorre C. (2004) Polyamines May Modulate Both G Protein-Coupled Receptors and G Proteins, 13 (1): [10.1007/s00044-004-0010-1] |
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