| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PHENOXIMID
ID: ALA387723
Max Phase: Preclinical
Molecular Formula: C17H13N3O2
Molecular Weight: 291.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): phenoximid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(Cn1ccnc1)N1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C17H13N3O2/c21-17(11-19-10-9-18-12-19)20-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)20/h1-10,12H,11H2
Standard InChI Key: AJACSPGERJQKEM-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
T47D 39041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P-glycoprotein 1 14716 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
TS/A 71 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: 291.31 | Molecular Weight (Monoisotopic): 291.1008 | AlogP: 3.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.72 | CX LogP: 2.04 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.00 |
References
| 1. Vock CA, Ang WH, Scolaro C, Phillips AD, Lagopoulos L, Juillerat-Jeanneret L, Sava G, Scopelliti R, Dyson PJ.. (2007) Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms., 50 (9): [PMID:17419606] [10.1021/jm070039f] |
Source
Source(1):