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ID: ALA4878351
Max Phase: Preclinical
Molecular Formula: C31H28N4O10
Molecular Weight: 616.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](n3cc(COc5ccc([N+](=O)[O-])cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C31H28N4O10/c1-39-25-8-16(9-26(40-2)30(25)41-3)27-20-10-23-24(45-15-44-23)11-21(20)29(22-14-43-31(36)28(22)27)34-12-17(32-33-34)13-42-19-6-4-18(5-7-19)35(37)38/h4-12,22,27-29H,13-15H2,1-3H3/t22-,27+,28-,29-/m0/s1
Standard InChI Key: UGZZBCUMBGAJRR-MHXSTTJDSA-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: 616.58 | Molecular Weight (Monoisotopic): 616.1805 | AlogP: 4.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 155.53 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: -0.07 |
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):