ID: ALA1209370
Chembl Id: CHEMBL1209370
Cas Number: 478362-75-3
PubChem CID: 662903
Max Phase: Preclinical
Molecular Formula: C14H7Cl2N5S
Molecular Weight: 348.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1
Standard InChI: InChI=1S/C14H7Cl2N5S/c15-9-1-2-10(11(16)7-9)13-20-21-12(18-19-14(21)22-13)8-3-5-17-6-4-8/h1-7H
Standard InChI Key: DEPPPXXRFXDTMI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 348.22 | Molecular Weight (Monoisotopic): 346.9799 | AlogP: 4.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.27 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -2.53 |
| 1. Gilani SJ, Khan SA, Siddiqui N.. (2010) Synthesis and pharmacological evaluation of condensed heterocyclic 6-substituted 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole and 1,3,4-oxadiazole derivatives of isoniazid., 20 (16): [PMID:20643545] [10.1016/j.bmcl.2010.06.125] |
| 2. PubChem BioAssay data set, |
| 3. Kamel MM, Megally Abdo NY.. (2014) Synthesis of novel 1,2,4-triazoles, triazolothiadiazines and triazolothiadiazoles as potential anticancer agents., 86 [PMID:25147148] [10.1016/j.ejmech.2014.08.047] |
Source(2):
