ID: ALA35763
Chembl Id: CHEMBL35763
PubChem CID: 44283697
Max Phase: Preclinical
Molecular Formula: C27H46N2O4
Molecular Weight: 462.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccc(OC(C)(C)C)cc1
Standard InChI: InChI=1S/C27H46N2O4/c1-5-6-7-8-9-10-11-12-25(30)28-24(21-29-17-19-32-20-18-29)26(31)22-13-15-23(16-14-22)33-27(2,3)4/h13-16,24,26,31H,5-12,17-21H2,1-4H3,(H,28,30)/t24-,26-/m1/s1
Standard InChI Key: HUVWDTWYTQDUQC-AOYPEHQESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 462.68 | Molecular Weight (Monoisotopic): 462.3458 | AlogP: 4.86 | #Rotatable Bonds: 14 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.62 | CX Basic pKa: 5.98 | CX LogP: 4.86 | CX LogD: 4.84 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.39 |
| 1. Slavish JP, Friel DK, Oland LA, Polt R.. (2004) New PDMP analogues inhibit process outgrowth in an insect cell line., 14 (6): [PMID:15006387] [10.1016/j.bmcl.2004.01.013] |
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