ID: ALA2011587
PubChem CID: 70681000
Max Phase: Preclinical
Molecular Formula: C48H70N8O9
Molecular Weight: 903.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C48H70N8O9/c1-37-43(39-9-5-7-11-41(39)51-45(37)55-19-15-53(3)16-20-55)47(57)49-13-23-59-25-27-61-29-31-63-33-35-65-36-34-64-32-30-62-28-26-60-24-14-50-48(58)44-38(2)46(56-21-17-54(4)18-22-56)52-42-12-8-6-10-40(42)44/h5-12H,13-36H2,1-4H3,(H,49,57)(H,50,58)
Standard InChI Key: AUYIPDOMSJCFJD-UHFFFAOYSA-N
Molfile:
RDKit 2D
65 70 0 0 0 0 0 0 0 0999 V2000
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M END| 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: 903.13 | Molecular Weight (Monoisotopic): 902.5266 | AlogP: 3.18 | #Rotatable Bonds: 28 |
| Polar Surface Area: 161.55 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.80 | CX LogP: 4.04 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 65 | QED Weighted: 0.08 | Np Likeness Score: -0.57 |
| 1. Cappelli A, Manini M, Paolino M, Gallelli A, Anzini M, Mennuni L, Del Cadia M, De Rienzo F, Menziani MC, Vomero S.. (2011) Bivalent Ligands for the Serotonin 5-HT3 Receptor., 2 (8): [PMID:24900351] [10.1021/ml2000388] |
Source(1):