ID: ALA4783333
Chembl Id: CHEMBL4783333
PubChem CID: 155294459
Max Phase: Preclinical
Molecular Formula: C17H12N2
Molecular Weight: 244.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CCc1ccc(-c2cccc3ccncc23)cc1
Standard InChI: InChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2
Standard InChI Key: VIKXCGPZKMDDCE-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: 244.30 | Molecular Weight (Monoisotopic): 244.1000 | AlogP: 3.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.69 | CX Basic pKa: 5.11 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.70 |
| 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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