| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4516604
Max Phase: Preclinical
Molecular Formula: C23H23NO3
Molecular Weight: 361.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](N)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
Standard InChI: InChI=1S/C23H23NO3/c1-16(24)18-8-5-10-20(13-18)19-9-4-6-17(12-19)15-27-22-11-3-2-7-21(22)14-23(25)26/h2-13,16H,14-15,24H2,1H3,(H,25,26)/t16-/m1/s1
Standard InChI Key: MSYFKYPXROEHAC-MRXNPFEDSA-N
Associated Targets(Human)
Complement factor D 1353 Activities
Coagulation factor XI 1733 Activities
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Tryptase beta-2 22 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: Unknown | 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: 361.44 | Molecular Weight (Monoisotopic): 361.1678 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 9.47 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.41 |
References
| 1. Karki RG, Powers J, Mainolfi N, Anderson K, Belanger DB, Liu D, Ji N, Jendza K, Gelin CF, Mac Sweeney A, Solovay C, Delgado O, Crowley M, Liao SM, Argikar UA, Flohr S, La Bonte LR, Lorthiois EL, Vulpetti A, Brown A, Long D, Prentiss M, Gradoux N, de Erkenez A, Cumin F, Adams C, Jaffee B, Mogi M.. (2019) Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway., 62 (9): [PMID:30995036] [10.1021/acs.jmedchem.9b00271] |
Source
Source(1):