Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279198
Max Phase: Preclinical
Molecular Formula: C27H25N5O3
Molecular Weight: 467.53
Associated Items:
ID: ALA5279198
Max Phase: Preclinical
Molecular Formula: C27H25N5O3
Molecular Weight: 467.53
Associated Items:
Canonical SMILES: N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
Standard InChI: InChI=1S/C27H25N5O3/c28-16-17-1-7-20(8-2-17)33-23-13-24(34-21-9-3-18(4-10-21)26(29)30)15-25(14-23)35-22-11-5-19(6-12-22)27(31)32/h1-15H,16,28H2,(H3,29,30)(H3,31,32)
Standard InChI Key: RXXCBUJREGMALF-UHFFFAOYSA-N
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: 467.53 | Molecular Weight (Monoisotopic): 467.1957 | AlogP: 5.09 | #Rotatable Bonds: 9 |
Polar Surface Area: 153.45 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 11.97 | CX LogP: 3.44 | CX LogD: -3.22 |
Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -0.06 |
1. Hammerschmidt SJ, Maus H, Weldert AC, Gütschow M, Kersten C.. (2023) Improving binding entropy by higher ligand symmetry? - A case study with human matriptase., 14 (5): [PMID:37252099] [10.1039/d3md00125c] |
Source(1):