| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA220666
Max Phase: Preclinical
Molecular Formula: C22H20FN3O4
Molecular Weight: 409.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5-Beta-Flouroethylaminocamptothecin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1c(NCCF)c1n(c2=O)Cc2cc3ccccc3nc2-1
Standard InChI: InChI=1S/C22H20FN3O4/c1-2-22(29)16-14(11-30-21(22)28)20(27)26-10-13-9-12-5-3-4-6-15(12)25-17(13)19(26)18(16)24-8-7-23/h3-6,9,24,29H,2,7-8,10-11H2,1H3/t22-/m0/s1
Standard InChI Key: XCZGVGKDNSYIMT-QFIPXVFZSA-N
Associated Targets(Human)
LNCaP C4-2 165 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 409.42 | Molecular Weight (Monoisotopic): 409.1438 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 1.80 | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: 0.25 |
References
| 1. Torregrossa J, Bubley GJ, Jones GB.. (2006) Microwave expedited synthesis of 5-aminocamptothecin analogs: Inhibitors of hypoxia inducible factor HIF-1alpha., 16 (23): [PMID:16971123] [10.1016/j.bmcl.2006.08.103] |
Source
Source(1):