| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA374045
Max Phase: Preclinical
Molecular Formula: C27H22FN3O4
Molecular Weight: 471.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5-M-Flourobenzylaminocamptothecin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1c(NCc1cccc(F)c1)c1n(c2=O)Cc2cc3ccccc3nc2-1
Standard InChI: InChI=1S/C27H22FN3O4/c1-2-27(34)21-19(14-35-26(27)33)25(32)31-13-17-11-16-7-3-4-9-20(16)30-22(17)24(31)23(21)29-12-15-6-5-8-18(28)10-15/h3-11,29,34H,2,12-14H2,1H3/t27-/m0/s1
Standard InChI Key: HMQFCZZPIYVPID-MHZLTWQESA-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: 471.49 | Molecular Weight (Monoisotopic): 471.1594 | AlogP: 3.83 | #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: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.18 |
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):