| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA85860
Max Phase: Preclinical
Molecular Formula: C20H21ClN4O
Molecular Weight: 368.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
Standard InChI Key: XIWRCSVXKPGGAJ-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
MAP kinase p38 alpha 12866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 368.87 | Molecular Weight (Monoisotopic): 368.1404 | AlogP: 5.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 1.90 | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -2.06 |
References
| 1. Tominaga Y, Jorgensen WL.. (2004) General model for estimation of the inhibition of protein kinases using Monte Carlo simulations., 47 (10): [PMID:15115396] [10.1021/jm0304358] |
| 2. Regan J, Breitfelder S, Cirillo P, Gilmore T, Graham AG, Hickey E, Klaus B, Madwed J, Moriak M, Moss N, Pargellis C, Pav S, Proto A, Swinamer A, Tong L, Torcellini C.. (2002) Pyrazole urea-based inhibitors of p38 MAP kinase: from lead compound to clinical candidate., 45 (14): [PMID:12086485] [10.1021/jm020057r] |
| 3. (2016) 7 (7): [10.1039/C6MD00262E] |
Source
Source(1):