Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5187798
Max Phase: Preclinical
Molecular Formula: C25H25N3O5
Molecular Weight: 447.49
Associated Items:
ID: ALA5187798
Max Phase: Preclinical
Molecular Formula: C25H25N3O5
Molecular Weight: 447.49
Associated Items:
Canonical SMILES: N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3ccc(N4CCOCC4)cc3)cc12
Standard InChI: InChI=1S/C25H25N3O5/c26-12-19-18-11-16(15-1-4-17(5-2-15)28-7-9-30-10-8-28)3-6-20(18)27-25(19)33-22-14-32-23-21(29)13-31-24(22)23/h1-6,11,21-24,27,29H,7-10,13-14H2/t21-,22-,23-,24-/m1/s1
Standard InChI Key: QBPFUAWEKXMKPD-MOUTVQLLSA-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: 447.49 | Molecular Weight (Monoisotopic): 447.1794 | AlogP: 2.45 | #Rotatable Bonds: 4 |
Polar Surface Area: 99.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.37 | CX Basic pKa: 1.21 | CX LogP: 2.51 | CX LogD: 2.51 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.43 |
1. Tamura Y, Morita I, Hinata Y, Kojima E, Ozasa H, Ikemoto H, Asano M, Wada T, Hayasaki-Kajiwara Y, Iwasaki T, Matsumura K.. (2022) Identification of novel indole derivatives as highly potent AMPK activators with anti-diabetic profiles., 68 [PMID:35513222] [10.1016/j.bmcl.2022.128769] |
Source(1):