ID: ALA29720
Chembl Id: CHEMBL29720
PubChem CID: 44277704
Max Phase: Preclinical
Molecular Formula: C19H16Cl2N6O2
Molecular Weight: 431.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1c(C(=O)Nc2nn[nH]n2)n(-c2ccccc2)c2cc(Cl)c(Cl)cc12
Standard InChI: InChI=1S/C19H16Cl2N6O2/c1-10(2)29-17-12-8-13(20)14(21)9-15(12)27(11-6-4-3-5-7-11)16(17)18(28)22-19-23-25-26-24-19/h3-10H,1-2H3,(H2,22,23,24,25,26,28)
Standard InChI Key: XWLUYKVULONOCC-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: 431.28 | Molecular Weight (Monoisotopic): 430.0712 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| 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: 5.13 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.44 |
| 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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