ID: ALA4097539
PubChem CID: 137658979
Max Phase: Preclinical
Molecular Formula: C49H61N3O7
Molecular Weight: 804.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCCCCCCCCC(=O)Nc1cc(OC)c2cc1C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C
Standard InChI: InChI=1S/C49H61N3O7/c1-8-9-10-11-12-13-14-15-16-46(53)50-38-31-42(55-5)43-29-35(38)26-40-47-34(22-24-52(40)3)28-45(56-6)48(57-7)49(47)59-44-30-37-33(27-41(44)54-4)21-23-51(2)39(37)25-32-17-19-36(58-43)20-18-32/h8,17-20,27-31,39-40H,1,9-16,21-26H2,2-7H3,(H,50,53)/t39-,40-/m0/s1
Standard InChI Key: AEYKEEGEWSFPNI-ZAQUEYBZSA-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 |
|---|
| 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: 804.04 | Molecular Weight (Monoisotopic): 803.4510 | AlogP: 10.41 | #Rotatable Bonds: 14 |
| Polar Surface Area: 90.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.19 | CX LogP: 9.67 | CX LogD: 8.59 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.10 | Np Likeness Score: 1.15 |
| 1. Lan J, Wang N, Huang L, Liu Y, Ma X, Lou H, Chen C, Feng Y, Pan W.. (2017) Design and synthesis of novel tetrandrine derivatives as potential anti-tumor agents against human hepatocellular carcinoma., 127 [PMID:28109948] [10.1016/j.ejmech.2017.01.008] |
Source(1):