ID: ALA286486
Chembl Id: CHEMBL286486
PubChem CID: 13885817
Max Phase: Preclinical
Molecular Formula: C18H16N6O2S
Molecular Weight: 380.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(SC)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1
Standard InChI: InChI=1S/C18H16N6O2S/c1-26-12-8-9-14-13(10-12)16(27-2)15(17(25)19-18-20-22-23-21-18)24(14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,19,20,21,22,23,25)
Standard InChI Key: MJQVUJBUJFOCFP-UHFFFAOYSA-N
| 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: 380.43 | Molecular Weight (Monoisotopic): 380.1055 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.72 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.16 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.34 |
| 1. Unangst PC, Connor DT, Stabler SR, Weikert RJ, Carethers ME, Kennedy JA, Thueson DO, Chestnut JC, Adolphson RL, Conroy MC.. (1989) Novel indolecarboxamidotetrazoles as potential antiallergy agents., 32 (6): [PMID:2470904] [10.1021/jm00126a036] |
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