| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591753
Max Phase: Preclinical
Molecular Formula: C26H25N3O7
Molecular Weight: 491.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2cnoc2-3)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C26H25N3O7/c1-32-21-8-5-15(9-20(21)29(30)31)13-28-14-19-18(7-6-16-12-27-36-25(16)19)24(28)17-10-22(33-2)26(35-4)23(11-17)34-3/h5,8-12,14H,6-7,13H2,1-4H3
Standard InChI Key: UPDUEWILHAFPQP-UHFFFAOYSA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 491.50 | Molecular Weight (Monoisotopic): 491.1693 | AlogP: 4.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.02 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.04 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.65 |
References
| 1. Spanò V, Pennati M, Parrino B, Carbone A, Montalbano A, Cilibrasi V, Zuco V, Lopergolo A, Cominetti D, Diana P, Cirrincione G, Barraja P, Zaffaroni N.. (2016) Preclinical Activity of New [1,2]Oxazolo[5,4-e]isoindole Derivatives in Diffuse Malignant Peritoneal Mesothelioma., 59 (15): [PMID:27428868] [10.1021/acs.jmedchem.6b00777] |
Source
Source(1):