| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA82496
Max Phase: Preclinical
Molecular Formula: C22H17N3O2
Molecular Weight: 355.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)oc1=O
Standard InChI: InChI=1S/C22H17N3O2/c1-2-11-25-20(16-12-23-18-9-5-3-7-14(16)18)21(27-22(25)26)17-13-24-19-10-6-4-8-15(17)19/h2-10,12-13,23-24H,1,11H2
Standard InChI Key: CQSKYMOHXLPVDF-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus cereus (7522 Activities)
Prescottella equi (132 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterococcus faecalis (29875 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Streptomyces chartreusis (24 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans (78123 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: 355.40 | Molecular Weight (Monoisotopic): 355.1321 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -0.35 |
References
| 1. Pereira ER, Sancelme M, Voldoire A, Prudhomme M. (1997) Synthesis and antimicrobial activities of 3-N-substituted-4,5-bis(3-indolyl)oxazol-2-ones, 7 (19): [10.1016/S0960-894X(97)10007-5] |
Source
Source(1):