ID: ALA2115067
Chembl Id: CHEMBL2115067
PubChem CID: 71450980
Max Phase: Preclinical
Molecular Formula: C26H42N2O6
Molecular Weight: 478.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)N[C@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C26H42N2O6/c1-2-3-4-5-6-7-11-14-22(30)28-21(23(31)18-12-9-8-10-13-18)16-27-20-15-19(17-29)24(32)26(34)25(20)33/h8-10,12-13,15,20-21,23-27,29,31-34H,2-7,11,14,16-17H2,1H3,(H,28,30)/t20-,21-,23-,24-,25-,26+/m1/s1
Standard InChI Key: KQOGXWBCCJACKE-ZKBIWYDVSA-N
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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: 478.63 | Molecular Weight (Monoisotopic): 478.3043 | AlogP: 1.32 | #Rotatable Bonds: 15 |
| Polar Surface Area: 142.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.76 | CX Basic pKa: 6.97 | CX LogP: 1.28 | CX LogD: 1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: 0.95 |
| 1. Ogawa S, Mito T, Taiji E, Jimbo M, Yamagishi K, Inokuchi J. (1997) Synthesis and biological evaluation of four stereoisomers of PDMP-analogue, N-(2-decylamino-3-hydroxy-3-phenylprop-1-yl)--valienamine, and related compounds, 7 (14): [10.1016/S0960-894X(97)00341-7] |
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