| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191443
Max Phase: Preclinical
Molecular Formula: C28H22N2O7
Molecular Weight: 498.49
Associated Items:
Representations
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(CO)cc1)OCO3
Standard InChI: InChI=1S/C28H22N2O7/c1-2-28(34)19-8-21-25-17(10-30(21)26(32)18(19)12-35-27(28)33)24(15-5-3-14(11-31)4-6-15)16-7-22-23(37-13-36-22)9-20(16)29-25/h3-9,31,34H,2,10-13H2,1H3/t28-/m0/s1
Standard InChI Key: QGUYVTWYUBIPFZ-NDEPHWFRSA-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 |
|---|
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: 498.49 | Molecular Weight (Monoisotopic): 498.1427 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.63 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: 0.87 |
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):