ID: ALA88925
Chembl Id: CHEMBL88925
Cas Number: 219138-22-4
PubChem CID: 44323871
Max Phase: Preclinical
Molecular Formula: C21H13ClFNO
Molecular Weight: 349.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(-c2cc(-c3ccc(Cl)cc3)oc2-c2ccncc2)cc1
Standard InChI: InChI=1S/C21H13ClFNO/c22-17-5-1-15(2-6-17)20-13-19(14-3-7-18(23)8-4-14)21(25-20)16-9-11-24-12-10-16/h1-13H
Standard InChI Key: XMEBUFZUJWSUHD-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.79 | Molecular Weight (Monoisotopic): 349.0670 | AlogP: 6.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.79 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -0.62 |
| 1. de Laszlo SE, Visco D, Agarwal L, Chang L, Chin J, Croft G, Forsyth A, Fletcher D, Frantz B, Hacker C, Hanlon W, Harper C, Kostura M, Li B, Luell S, MacCoss M, Mantlo N, O'Neill EA, Orevillo C, Pang M, Parsons J, Rolando A, Sahly Y, Sidler K, O'Keefe SJ.. (1998) Pyrroles and other heterocycles as inhibitors of p38 kinase., 8 (19): [PMID:9873604] [10.1016/s0960-894x(98)00495-8] |
| 2. Abu Thaher B, Koch P, Schattel V, Laufer S.. (2009) Role of the hydrogen bonding heteroatom-Lys53 interaction between the p38alpha mitogen-activated protein (MAP) kinase and pyridinyl-substituted 5-membered heterocyclic ring inhibitors., 52 (8): [PMID:19301816] [10.1021/jm801467h] |
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