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ID: ALA4874281
Max Phase: Preclinical
Molecular Formula: C34H29N3O10
Molecular Weight: 639.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](n3cc(COc5ccc6ccc(=O)oc6c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C34H29N3O10/c1-40-27-8-18(9-28(41-2)33(27)42-3)30-21-11-25-26(46-16-45-25)12-22(21)32(23-15-44-34(39)31(23)30)37-13-19(35-36-37)14-43-20-6-4-17-5-7-29(38)47-24(17)10-20/h4-13,23,30-32H,14-16H2,1-3H3/t23-,30+,31-,32-/m0/s1
Standard InChI Key: MMTBCIDQWMOQBN-BFMZVLTGSA-N
Associated Targets(Human)
NCI-H1993 343 Activities
MKN-45 2102 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
B16 5829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 639.62 | Molecular Weight (Monoisotopic): 639.1853 | AlogP: 4.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.60 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.18 | Np Likeness Score: 0.32 |
References
| 1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F.. (2020) Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020)., 208 [PMID:32992133] [10.1016/j.ejmech.2020.112830] |
Source
Source(1):