Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278986
Max Phase: Preclinical
Molecular Formula: C24H25FN6O4S
Molecular Weight: 512.57
Associated Items:
ID: ALA5278986
Max Phase: Preclinical
Molecular Formula: C24H25FN6O4S
Molecular Weight: 512.57
Associated Items:
Canonical SMILES: Cc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3F)C2=O)cn1
Standard InChI: InChI=1S/C24H25FN6O4S/c1-15-13-27-22(14-26-15)29-24(33)28-20-8-5-11-31(23(20)32)21-10-9-16(12-18(21)25)17-6-3-4-7-19(17)30-36(2,34)35/h3-4,6-7,9-10,12-14,20,30H,5,8,11H2,1-2H3,(H2,27,28,29,33)/t20-/m1/s1
Standard InChI Key: LPEZWOPFRXAYNB-HXUWFJFHSA-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: | 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 |
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Molecular Weight: 512.57 | Molecular Weight (Monoisotopic): 512.1642 | AlogP: 3.28 | #Rotatable Bonds: 6 |
Polar Surface Area: 133.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.09 | CX Basic pKa: 0.58 | CX LogP: 0.95 | CX LogD: 0.94 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.68 |
1. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM.. (2021) Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential., 213 [PMID:33486199] [10.1016/j.ejmech.2021.113167] |
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