ID: ALA4089723
PubChem CID: 130422840
Max Phase: Preclinical
Molecular Formula: C43H51N3O8
Molecular Weight: 737.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)OCC(C)C)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C43H51N3O8/c1-25(2)24-52-43(47)44-32-23-36(49-6)37-21-29(32)18-34-40-28(14-16-46(34)4)20-39(50-7)41(51-8)42(40)54-38-22-31-27(19-35(38)48-5)13-15-45(3)33(31)17-26-9-11-30(53-37)12-10-26/h9-12,19-23,25,33-34H,13-18,24H2,1-8H3,(H,44,47)/t33-,34-/m0/s1
Standard InChI Key: ZMTFRBZMVVUKQS-HEVIKAOCSA-N
Molfile:
RDKit 2D
56 62 0 0 0 0 0 0 0 0999 V2000
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16.0797 -6.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6206 -7.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7978 -5.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5001 -9.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 -9.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3770 -9.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 -8.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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: 737.89 | Molecular Weight (Monoisotopic): 737.3676 | AlogP: 8.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.19 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 8.19 | CX LogP: 7.58 | CX LogD: 6.37 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.20 | 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):