| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5176513
Max Phase: Preclinical
Molecular Formula: C25H18N2O6S
Molecular Weight: 474.49
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccsc1)OCO3
Standard InChI: InChI=1S/C25H18N2O6S/c1-2-25(30)16-6-18-22-14(8-27(18)23(28)15(16)9-31-24(25)29)21(12-3-4-34-10-12)13-5-19-20(33-11-32-19)7-17(13)26-22/h3-7,10,30H,2,8-9,11H2,1H3/t25-/m0/s1
Standard InChI Key: NSSJHQZRKJDYJX-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: 474.49 | Molecular Weight (Monoisotopic): 474.0886 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.88 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.37 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | 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):