ID: ALA4085559
PubChem CID: 137648708
Max Phase: Preclinical
Molecular Formula: C45H45Cl2N3O7
Molecular Weight: 810.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)c2ccc(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/C45H45Cl2N3O7/c1-49-15-13-26-19-37(52-3)40-23-32(26)35(49)17-25-7-10-30(11-8-25)56-39-21-28(34(24-38(39)53-4)48-45(51)31-12-9-29(46)22-33(31)47)18-36-42-27(14-16-50(36)2)20-41(54-5)43(55-6)44(42)57-40/h7-12,19-24,35-36H,13-18H2,1-6H3,(H,48,51)/t35-,36-/m0/s1
Standard InChI Key: IITOPIMOYKDQKJ-ZPGRZCPFSA-N
Molfile:
RDKit 2D
59 66 0 0 0 0 0 0 0 0999 V2000
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5.9450 -8.1610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3670 -10.6117 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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: 810.78 | Molecular Weight (Monoisotopic): 809.2635 | AlogP: 9.72 | #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: ┄ | CX Basic pKa: 8.19 | CX LogP: 8.78 | CX LogD: 7.70 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.18 | Np Likeness Score: 0.74 |
| 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):