ID: ALA4093735
PubChem CID: 130422845
Max Phase: Preclinical
Molecular Formula: C47H49N3O7
Molecular Weight: 767.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)/C=C/c2ccccc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C47H49N3O7/c1-49-20-18-31-24-39(52-3)42-27-35(31)37(49)22-30-12-15-34(16-13-30)56-41-26-33(36(28-40(41)53-4)48-44(51)17-14-29-10-8-7-9-11-29)23-38-45-32(19-21-50(38)2)25-43(54-5)46(55-6)47(45)57-42/h7-17,24-28,37-38H,18-23H2,1-6H3,(H,48,51)/b17-14+/t37-,38-/m0/s1
Standard InChI Key: INLOLNDSHLAXIL-FFOZJBMESA-N
Molfile:
RDKit 2D
59 66 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: 767.92 | Molecular Weight (Monoisotopic): 767.3571 | AlogP: 8.81 | #Rotatable Bonds: 7 |
| 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: 8.08 | CX LogD: 7.00 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.16 | Np Likeness Score: 1.08 |
| 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):