ID: ALA4104375
PubChem CID: 137658021
Max Phase: Preclinical
Molecular Formula: C45H44Cl3N3O7
Molecular Weight: 845.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C45H44Cl3N3O7/c1-50-13-11-25-17-36(53-3)39-22-30(25)34(50)15-24-7-9-29(10-8-24)57-38-19-27(33(23-37(38)54-4)49-45(52)42-31(47)20-28(46)21-32(42)48)16-35-41-26(12-14-51(35)2)18-40(55-5)43(56-6)44(41)58-39/h7-10,17-23,34-35H,11-16H2,1-6H3,(H,49,52)/t34-,35-/m0/s1
Standard InChI Key: BHKXFFIHPXYEAH-PXLJZGITSA-N
Molfile:
RDKit 2D
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5.6644 -8.1899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.4969 -8.1898 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -10.6406 0.0000 Cl 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: 845.22 | Molecular Weight (Monoisotopic): 843.2245 | AlogP: 10.37 | #Rotatable Bonds: 6 |
| 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: 13.72 | CX Basic pKa: 8.19 | CX LogP: 9.38 | CX LogD: 8.31 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | QED Weighted: 0.18 | Np Likeness Score: 0.84 |
| 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):