ID: ALA29409
Chembl Id: CHEMBL29409
PubChem CID: 44277490
Max Phase: Preclinical
Molecular Formula: C17H14N6O2
Molecular Weight: 334.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)cc(C(=O)Nc1nn[nH]n1)n2-c1ccccc1
Standard InChI: InChI=1S/C17H14N6O2/c1-25-13-7-8-14-11(9-13)10-15(16(24)18-17-19-21-22-20-17)23(14)12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22,24)
Standard InChI Key: YEIKMQQNZDUABZ-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: 334.34 | Molecular Weight (Monoisotopic): 334.1178 | AlogP: 2.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.72 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.16 | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: 1.62 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.55 |
| 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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