ID: ALA29434
Chembl Id: CHEMBL29434
PubChem CID: 13885808
Max Phase: Preclinical
Molecular Formula: C20H20N6O3
Molecular Weight: 392.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2c(C(=O)Nc3nn[nH]n3)c(OC(C)C)c3ccccc32)cc1
Standard InChI: InChI=1S/C20H20N6O3/c1-12(2)29-18-15-6-4-5-7-16(15)26(13-8-10-14(28-3)11-9-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)
Standard InChI Key: NPOKKFJYMVHFBO-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: 392.42 | Molecular Weight (Monoisotopic): 392.1597 | AlogP: 3.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.95 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.16 | CX Basic pKa: ┄ | CX LogP: 3.76 | CX LogD: 2.24 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.29 |
| 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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