| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5171746
Max Phase: Preclinical
Molecular Formula: C26H19N3O6
Molecular Weight: 469.45
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cccnc1)OCO3
Standard InChI: InChI=1S/C26H19N3O6/c1-2-26(32)17-7-19-23-15(10-29(19)24(30)16(17)11-33-25(26)31)22(13-4-3-5-27-9-13)14-6-20-21(35-12-34-20)8-18(14)28-23/h3-9,32H,2,10-12H2,1H3/t26-/m0/s1
Standard InChI Key: NAFARKWKBRQIHY-SANMLTNESA-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: 469.45 | Molecular Weight (Monoisotopic): 469.1274 | AlogP: 2.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.77 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 4.65 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 0.63 |
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):