| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA93910
Max Phase: Preclinical
Molecular Formula: C28H27Cl2F2N5O3S
Molecular Weight: 622.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(c2cc3c(nc2Sc2ccc(F)cc2F)CNC(=O)N3c2c(Cl)cccc2Cl)CC1
Standard InChI: InChI=1S/C28H27Cl2F2N5O3S/c1-28(2,3)40-27(39)36-11-9-35(10-12-36)22-14-21-20(34-25(22)41-23-8-7-16(31)13-19(23)32)15-33-26(38)37(21)24-17(29)5-4-6-18(24)30/h4-8,13-14H,9-12,15H2,1-3H3,(H,33,38)
Standard InChI Key: SEVONKCRRJRDPV-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
MAP kinase p38 1586 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 226 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: 622.53 | Molecular Weight (Monoisotopic): 621.1180 | AlogP: 7.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.13 | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: -1.46 |
References
| 1. Natarajan SR, Wisnoski DD, Singh SB, Stelmach JE, O'Neill EA, Schwartz CD, Thompson CM, Fitzgerald CE, O'Keefe SJ, Kumar S, Hop CE, Zaller DM, Schmatz DM, Doherty JB.. (2003) p38MAP kinase inhibitors. Part 1: design and development of a new class of potent and highly selective inhibitors based on 3,4-dihydropyrido[3,2-d]pyrimidone scaffold., 13 (2): [PMID:12482438] [10.1016/s0960-894x(02)00876-4] |
Source
Source(1):