ID: ALA4085637
PubChem CID: 130422413
Max Phase: Preclinical
Molecular Formula: C40H45N3O8
Molecular Weight: 695.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)CO)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C40H45N3O8/c1-42-13-11-24-17-32(46-3)35-20-28(24)30(42)15-23-7-9-27(10-8-23)50-34-19-26(29(21-33(34)47-4)41-37(45)22-44)16-31-38-25(12-14-43(31)2)18-36(48-5)39(49-6)40(38)51-35/h7-10,17-21,30-31,44H,11-16,22H2,1-6H3,(H,41,45)/t30-,31-/m0/s1
Standard InChI Key: QZHDNUOHRRXKPY-CONSDPRKSA-N
Molfile:
RDKit 2D
53 59 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: 695.81 | Molecular Weight (Monoisotopic): 695.3207 | AlogP: 6.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.19 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 8.19 | CX LogP: 4.90 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.25 | Np Likeness Score: 1.25 |
| 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):