Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878227
Max Phase: Preclinical
Molecular Formula: C25H25N7O
Molecular Weight: 439.52
Molecule Type: Unknown
Associated Items:
ID: ALA4878227
Max Phase: Preclinical
Molecular Formula: C25H25N7O
Molecular Weight: 439.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)cc(-n2cnc(C3CC3)c2)c1
Standard InChI: InChI=1S/C25H25N7O/c1-15(2)32-14-27-30-25(32)17-6-7-22-21(10-17)24(29-28-22)18-8-19(11-20(9-18)33-3)31-12-23(26-13-31)16-4-5-16/h6-16H,4-5H2,1-3H3,(H,28,29)
Standard InChI Key: ZENAXMDBEGZACM-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: Unknown | 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: 439.52 | Molecular Weight (Monoisotopic): 439.2121 | AlogP: 5.14 | #Rotatable Bonds: 6 |
Polar Surface Area: 86.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.07 | CX Basic pKa: 5.75 | CX LogP: 3.79 | CX LogD: 3.78 |
Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.35 |
1. Hou S, Yang X, Yang Y, Tong Y, Chen Q, Wan B, Wei R, Lu T, Chen Y, Hu Q.. (2021) Design, synthesis and biological evaluation of 1H-indazole derivatives as novel ASK1 inhibitors., 220 [PMID:33906048] [10.1016/j.ejmech.2021.113482] |
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