| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA376525
Max Phase: Preclinical
Molecular Formula: C28H25N3O5
Molecular Weight: 483.52
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5-P-Methoxybenzylaminocamptothecin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1c(NCc1ccc(OC)cc1)c1n(c2=O)Cc2cc3ccccc3nc2-1
Standard InChI: InChI=1S/C28H25N3O5/c1-3-28(34)22-20(15-36-27(28)33)26(32)31-14-18-12-17-6-4-5-7-21(17)30-23(18)25(31)24(22)29-13-16-8-10-19(35-2)11-9-16/h4-12,29,34H,3,13-15H2,1-2H3/t28-/m0/s1
Standard InChI Key: HNGWPGHCVGWIDE-NDEPHWFRSA-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: 483.52 | Molecular Weight (Monoisotopic): 483.1794 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 1.80 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: 0.13 |
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):