| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114411
Max Phase: Preclinical
Molecular Formula: C18H23NO4
Molecular Weight: 317.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@](O)(C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12)c1ccccc1
Standard InChI: InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-15-9-11-19-10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18+/m0/s1
Standard InChI Key: OPPDIFZZBCFSSI-LZLYRXPVSA-N
Associated Targets(Human)
A204 242 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: 317.38 | Molecular Weight (Monoisotopic): 317.1627 | AlogP: 1.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 6.80 | CX LogP: 1.34 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 1.33 |
References
| 1. Zalkow LH, Glinski JA, Gelbaum LT, Moore D, Melder D, Powis G.. (1988) Semisynthetic pyrrolizidine alkaloid N-oxide antitumor agents. Esters of heliotridine., 31 (8): [PMID:3397989] [10.1021/jm00403a008] |
Source
Source(1):