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ID: ALA92788
Max Phase: Preclinical
Molecular Formula: C19H11Cl2F2N3OS
Molecular Weight: 438.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCc2nc(Sc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C19H11Cl2F2N3OS/c20-11-2-1-3-12(21)18(11)26-15-5-7-17(25-14(15)9-24-19(26)27)28-16-6-4-10(22)8-13(16)23/h1-8H,9H2,(H,24,27)
Standard InChI Key: SBYHQPVTFYWZBH-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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Associated Targets(non-human)
MAP kinase p38 226 Activities
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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: 438.29 | Molecular Weight (Monoisotopic): 436.9968 | AlogP: 6.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.61 | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.44 |
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] |
| 2. Liu L, Stelmach JE, Natarajan SR, Chen MH, Singh SB, Schwartz CD, Fitzgerald CE, O'Keefe SJ, Zaller DM, Schmatz DM, Doherty JB.. (2003) SAR of 3,4-dihydropyrido[3,2-d]pyrimidone p38 inhibitors., 13 (22): [PMID:14592489] [10.1016/j.bmcl.2003.08.059] |
| 3. Liu L, Stelmach JE, Natarajan SR, Chen MH, Singh SB, Schwartz CD, Fitzgerald CE, O'Keefe SJ, Zaller DM, Schmatz DM, Doherty JB.. (2003) SAR of 3,4-dihydropyrido[3,2-d]pyrimidone p38 inhibitors., 13 (22): [PMID:14592489] [10.1016/j.bmcl.2003.08.059] |
| 4. Natarajan SR, Heller ST, Nam K, Singh SB, Scapin G, Patel S, Thompson JE, Fitzgerald CE, O'Keefe SJ.. (2006) p38 MAP kinase inhibitors. Part 6: 2-arylpyridazin-3-ones as templates for inhibitor design., 16 (22): [PMID:16945533] [10.1016/j.bmcl.2006.08.074] |
Source
Source(1):