ID: ALA4793685
Chembl Id: CHEMBL4793685
Cas Number: 70125-67-6
PubChem CID: 609620
Max Phase: Preclinical
Molecular Formula: C15H11N
Molecular Weight: 205.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc(-c2cccc3ccncc23)cc1
Standard InChI: InChI=1S/C15H11N/c1-2-5-12(6-3-1)14-8-4-7-13-9-10-16-11-15(13)14/h1-11H
Standard InChI Key: RPKRABUEPOPVDF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 205.26 | Molecular Weight (Monoisotopic): 205.0891 | AlogP: 3.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.11 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -0.48 |
| 1. Dietrich JD,Longenecker KL,Wilson NS,Goess C,Panchal SC,Swann SL,Petros AM,Hobson AD,Ihle D,Song D,Richardson P,Comess KM,Cox PB,Dombrowski A,Sarris K,Donnelly-Roberts DL,Duignan DB,Gomtsyan A,Jung P,Krueger AC,Mathieu S,McClure A,Stoll VS,Wetter J,Mankovich JA,Hajduk PJ,Vasudevan A,Stoffel RH,Sun C. (2021) Development of Orally Efficacious Allosteric Inhibitors of TNFα via Fragment-Based Drug Design., 64 (1.0): [PMID:33378180] [10.1021/acs.jmedchem.0c01280] |
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