ID: ALA4091292
PubChem CID: 137653884
Max Phase: Preclinical
Molecular Formula: C61H88N14O18S
Molecular Weight: 1337.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)NCCCCCn1cc(-c2ccc(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cn2)nn1)C(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
Standard InChI: InChI=1S/C61H88N14O18S/c62-39(56(83)68-32-40(63)57(84)70-43(29-51(80)81)58(85)71-45(35-94)59(86)87)31-67-50(79)13-20-89-22-24-91-26-27-92-25-23-90-21-17-65-49(78)11-10-48(77)64-16-2-1-3-18-75-34-44(72-73-75)41-8-6-38(30-66-41)55(82)69-42-12-14-61(88)47-28-37-7-9-46(76)53-52(37)60(61,54(42)93-53)15-19-74(47)33-36-4-5-36/h6-9,30,34,36,39-40,42-43,45,47,54,76,88,94H,1-5,10-29,31-33,35,62-63H2,(H,64,77)(H,65,78)(H,67,79)(H,68,83)(H,69,82)(H,70,84)(H,71,85)(H,80,81)(H,86,87)/t39?,40?,42-,43?,45?,47-,54+,60+,61-/m1/s1
Standard InChI Key: GVFZODUGQIOKHX-XMDSMYHBSA-N
Molfile:
RDKit 2D
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M END| 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 |
|---|
| Molecular Weight: 1337.52 | Molecular Weight (Monoisotopic): 1336.6122 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Li G, Low PS.. (2017) Synthesis and evaluation of a ligand targeting the μ and δ opioid receptors for drug delivery to lung cancer., 27 (9): [PMID:28291693] [10.1016/j.bmcl.2016.06.067] |
Source(1):