Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268584
Max Phase: Preclinical
Molecular Formula: C24H34N6O
Molecular Weight: 422.58
Associated Items:
ID: ALA5268584
Max Phase: Preclinical
Molecular Formula: C24H34N6O
Molecular Weight: 422.58
Associated Items:
Canonical SMILES: Cc1cncn1CCCNC(=O)N(CC1CCCCC1)c1ccc2nn(C)c(C)c2c1
Standard InChI: InChI=1S/C24H34N6O/c1-18-15-25-17-29(18)13-7-12-26-24(31)30(16-20-8-5-4-6-9-20)21-10-11-23-22(14-21)19(2)28(3)27-23/h10-11,14-15,17,20H,4-9,12-13,16H2,1-3H3,(H,26,31)
Standard InChI Key: NFVXFFBOQLXYBZ-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: 422.58 | Molecular Weight (Monoisotopic): 422.2794 | AlogP: 4.57 | #Rotatable Bonds: 7 |
Polar Surface Area: 67.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 3.25 | CX LogD: 3.07 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.58 |
1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J.. (2022) Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents., 244 [PMID:36265279] [10.1016/j.ejmech.2022.114837] |
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