| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA250163
Max Phase: Preclinical
Molecular Formula: C29H29N3O5
Molecular Weight: 499.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCN(c3ccccc3OC)CC2)cc1
Standard InChI: InChI=1S/C29H29N3O5/c1-35-23-11-7-21(8-12-23)9-14-26(33)22-10-13-25-28(19-22)37-29(34)32(25)20-30-15-17-31(18-16-30)24-5-3-4-6-27(24)36-2/h3-14,19H,15-18,20H2,1-2H3/b14-9+
Standard InChI Key: JZTRNHQCUWOLCP-NTEUORMPSA-N
Associated Targets(Human)
BV-173 173 Activities
K562 73714 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: 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: 499.57 | Molecular Weight (Monoisotopic): 499.2107 | AlogP: 4.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.10 |
References
| 1. Ivanova Y, Momekov G, Petrov O, Karaivanova M, Kalcheva V.. (2007) Cytotoxic Mannich bases of 6-(3-aryl-2-propenoyl)-2(3H)-benzoxazolones., 42 (11): [PMID:17459529] [10.1016/j.ejmech.2007.02.019] |
Source
Source(1):