| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5202993
Max Phase: Preclinical
Molecular Formula: C25H20N4O6
Molecular Weight: 472.46
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cnn(C)c1)OCO3
Standard InChI: InChI=1S/C25H20N4O6/c1-3-25(32)16-5-18-22-14(9-29(18)23(30)15(16)10-33-24(25)31)21(12-7-26-28(2)8-12)13-4-19-20(35-11-34-19)6-17(13)27-22/h4-8,32H,3,9-11H2,1-2H3/t25-/m0/s1
Standard InChI Key: BICMKOVYASRDEW-VWLOTQADSA-N
Associated Targets(Human)
2008 263 Activities
SW-620 52400 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: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 472.46 | Molecular Weight (Monoisotopic): 472.1383 | AlogP: 2.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.70 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 2.99 | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 0.36 |
References
| 1. Zhang G, Yin R, Dai X, Wu G, Qi X, Yu R, Li J, Jiang T.. (2022) Design, synthesis, and biological evaluation of novel 7-substituted 10,11-methylenedioxy-camptothecin derivatives against drug-resistant small-cell lung cancer in vitro and in vivo., 241 [PMID:35932565] [10.1016/j.ejmech.2022.114610] |
Source
Source(1):