| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201638
Max Phase: Preclinical
Molecular Formula: C20H15N3S
Molecular Weight: 329.43
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)s1)Cc1ccccc1-2
Standard InChI: InChI=1S/C20H15N3S/c1-12-17(16-11-14-9-5-6-10-15(14)18(16)21-12)20-23-22-19(24-20)13-7-3-2-4-8-13/h2-10,21H,11H2,1H3
Standard InChI Key: XHVVHWKXWIWUFT-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 (62116 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HFF-1 (186 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NB1 (136 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TUBB4B Tclin Tubulin (5180 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: | 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: 329.43 | Molecular Weight (Monoisotopic): 329.0987 | AlogP: 5.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -0.74 |
References
| 1. Zoroddu S, Corona P, Sanna L, Borghi F, Bordoni V, Asproni B, Pinna GA, Bagella L, Murineddu G.. (2022) Novel 1,3,4-oxadiazole chalcogen analogues: Synthesis and cytotoxic activity., 238 [PMID:35576700] [10.1016/j.ejmech.2022.114440] |
Source
Source(1):